[4-(chloromethyl)phenyl]methanol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;thionyl dichloride

C95H130Cl3N3O15S4 — CID 161007468

About [4-(chloromethyl)phenyl]methanol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;thionyl dichloride

[4-(chloromethyl)phenyl]methanol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;thionyl dichloride (PubChem CID 161007468) has the molecular formula C95H130Cl3N3O15S4 and a molecular weight of 1788.72 g/mol. Its IUPAC name is [4-(chloromethyl)phenyl]methanol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;thionyl dichloride.

Molecular Properties

• Compound Name: [4-(chloromethyl)phenyl]methanol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;thionyl dichloride
• PubChem CID: 161007468
• Molecular Formula: C95H130Cl3N3O15S4
• Molecular Weight: 1788.72 g/mol
• Exact Mass: 1785.75
• IUPAC Name: [4-(chloromethyl)phenyl]methanol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;thionyl dichloride
• SMILES: CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2ccc(O)cc2)[C@@H]1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2ccc(OC)cc2)[C@@H]1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2ccc(OCc3ccc(CO)cc3)cc2)[C@@H]1O.O=S(Cl)Cl.OCc1ccc(CCl)cc1
• InChI: InChI=1S/C34H45NO5S.C27H39NO4S.C26H37NO4S.C8H9ClO.Cl2OS/c1-5-7-19-34(20-8-6-2)24-41(38,39)31-18-15-28(35(3)4)21-30(31)32(33(34)37)27-13-16-29(17-14-27)40-23-26-11-9-25(22-36)10-12-26;1-6-8-16-27(17-9-7-2)19-33(30,31)24-15-12-21(28(3)4)18-23(24)25(26(27)29)20-10-13-22(32-5)14-11-20;1-5-7-15-26(16-8-6-2)18-32(30,31)23-14-11-20(27(3)4)17-22(23)24(25(26)29)19-9-12-21(28)13-10-19;9-5-7-1-3-8(6-10)4-2-7;1-4(2)3/h9-18,21,32-33,36-37H,5-8,19-20,22-24H2,1-4H3;10-15,18,25-26,29H,6-9,16-17,19H2,1-5H3;9-14,17,24-25,28-29H,5-8,15-16,18H2,1-4H3;1-4,10H,5-6H2;/t32-,33-;25-,26-;24-,25-;;/m000../s1
• InChIKey: TWRQZPSHSRXTLQ-ZGZBPASHSA-N
• XLogP: 19.94
• TPSA: 269.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1788.72
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(chloromethyl)phenyl]methanol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;thionyl dichloride?

The IUPAC name of [4-(chloromethyl)phenyl]methanol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;thionyl dichloride (CID 161007468) is [4-(chloromethyl)phenyl]methanol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;thionyl dichloride.

What is the SMILES notation for [4-(chloromethyl)phenyl]methanol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;thionyl dichloride?

The canonical SMILES for [4-(chloromethyl)phenyl]methanol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;thionyl dichloride is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2ccc(O)cc2)[C@@H]1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2ccc(OC)cc2)[C@@H]1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2ccc(OCc3ccc(CO)cc3)cc2)[C@@H]1O.O=S(Cl)Cl.OCc1ccc(CCl)cc1.

What is the InChIKey of [4-(chloromethyl)phenyl]methanol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;thionyl dichloride?

The InChIKey is TWRQZPSHSRXTLQ-ZGZBPASHSA-N. The full InChI is InChI=1S/C34H45NO5S.C27H39NO4S.C26H37NO4S.C8H9ClO.Cl2OS/c1-5-7-19-34(20-8-6-2)24-41(38,39)31-18-15-28(35(3)4)21-30(31)32(33(34)37)27-13-16-29(17-14-27)40-23-26-11-9-25(22-36)10-12-26;1-6-8-16-27(17-9-7-2)19-33(30,31)24-15-12-21(28(3)4)18-23(24)25(26(27)29)20-10-13-22(32-5)14-11-20;1-5-7-15-26(16-8-6-2)18-32(30,31)23-14-11-20(27(3)4)17-22(23)24(25(26)29)19-9-12-21(28)13-10-19;9-5-7-1-3-8(6-10)4-2-7;1-4(2)3/h9-18,21,32-33,36-37H,5-8,19-20,22-24H2,1-4H3;10-15,18,25-26,29H,6-9,16-17,19H2,1-5H3;9-14,17,24-25,28-29H,5-8,15-16,18H2,1-4H3;1-4,10H,5-6H2;/t32-,33-;25-,26-;24-,25-;;/m000../s1.

What are the key properties of [4-(chloromethyl)phenyl]methanol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;thionyl dichloride?

[4-(chloromethyl)phenyl]methanol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;thionyl dichloride has a molecular weight of 1788.72 g/mol, XLogP of 19.94, 31 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(chloromethyl)phenyl]methanol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;thionyl dichloride is sourced from PubChem (CID 161007468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).