ethane;(4-hydroxyphenyl)-phenylmethanone;2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one;thioxanthen-9-one

C48H59NO4S2 — CID 157446091

IUPACethane;(4-hydroxyphenyl)-phenylmethanone;2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one;thioxanthen-9-one
SMILESCC.CC.CC.CC(C)(C(=O)c1ccc(CS)cc1)N1CCCCC1.O=C(c1ccccc1)c1ccc(O)cc1.O=c1c2ccccc2sc2ccccc12
InChIInChI=1S/C16H23NOS.C13H10O2.C13H8OS.3C2H6/c1-16(2,17-10-4-3-5-11-17)15(18)14-8-6-13(12-19)7-9-14;14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;3*1-2/h6-9,19H,3-5,10-12H2,1-2H3;1-9,14H;1-8H;3*1-2H3
InChIKeyBSFVFPJJYNSUCK-UHFFFAOYSA-N
MW778.14 g/mol
LogP12.68
Rot. Bonds6

About ethane;(4-hydroxyphenyl)-phenylmethanone;2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one;thioxanthen-9-one

ethane;(4-hydroxyphenyl)-phenylmethanone;2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one;thioxanthen-9-one (PubChem CID 157446091) has the molecular formula C48H59NO4S2 and a molecular weight of 778.14 g/mol. Its IUPAC name is ethane;(4-hydroxyphenyl)-phenylmethanone;2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one;thioxanthen-9-one.

Molecular Properties

Compound Nameethane;(4-hydroxyphenyl)-phenylmethanone;2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one;thioxanthen-9-one
PubChem CID157446091
Molecular FormulaC48H59NO4S2
Molecular Weight778.14 g/mol
Exact Mass777.39
IUPAC Nameethane;(4-hydroxyphenyl)-phenylmethanone;2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one;thioxanthen-9-one
SMILESCC.CC.CC.CC(C)(C(=O)c1ccc(CS)cc1)N1CCCCC1.O=C(c1ccccc1)c1ccc(O)cc1.O=c1c2ccccc2sc2ccccc12
InChIInChI=1S/C16H23NOS.C13H10O2.C13H8OS.3C2H6/c1-16(2,17-10-4-3-5-11-17)15(18)14-8-6-13(12-19)7-9-14;14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;3*1-2/h6-9,19H,3-5,10-12H2,1-2H3;1-9,14H;1-8H;3*1-2H3
InChIKeyBSFVFPJJYNSUCK-UHFFFAOYSA-N
XLogP12.68
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.14
LogP ≤ 512.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one
CID 89279808
1-(4-hydroxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
CID 97356006
benzoyl benzenecarboperoxoate;2,2-dimethyl-1-phenylpropan-1-one;diphenylmethanone;ethane;2-methylthioxanthen-9-one
CID 157450957
[4-[N-methyl-C-(2-piperidin-1-ylpropan-2-yl)carbonimidoyl]phenyl]methanethiol
CID 88886522
2-methyl-1-[4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenoxy]phenyl]-2-piperidin-1-ylpropan-1-one
CID 20547304
diphenylmethanone;2-propan-2-ylthioxanthen-9-one
CID 158949201
(4-hydroxyphenyl)-phenylmethanone
CID 139062648
1-(4-benzylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 139636623
4-(4-hydroxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutanoic acid
CID 43803460
butane;(4-hydroxyphenyl)-phenylmethanone
CID 70634619
1-(1-benzothiophen-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one
CID 79051561
2-ethyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one
CID 79067649

Frequently Asked Questions

What is the IUPAC name of ethane;(4-hydroxyphenyl)-phenylmethanone;2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one;thioxanthen-9-one?
The IUPAC name of ethane;(4-hydroxyphenyl)-phenylmethanone;2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one;thioxanthen-9-one (CID 157446091) is ethane;(4-hydroxyphenyl)-phenylmethanone;2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one;thioxanthen-9-one.
What is the SMILES notation for ethane;(4-hydroxyphenyl)-phenylmethanone;2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one;thioxanthen-9-one?
The canonical SMILES for ethane;(4-hydroxyphenyl)-phenylmethanone;2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one;thioxanthen-9-one is CC.CC.CC.CC(C)(C(=O)c1ccc(CS)cc1)N1CCCCC1.O=C(c1ccccc1)c1ccc(O)cc1.O=c1c2ccccc2sc2ccccc12.
What is the InChIKey of ethane;(4-hydroxyphenyl)-phenylmethanone;2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one;thioxanthen-9-one?
The InChIKey is BSFVFPJJYNSUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS.C13H10O2.C13H8OS.3C2H6/c1-16(2,17-10-4-3-5-11-17)15(18)14-8-6-13(12-19)7-9-14;14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;3*1-2/h6-9,19H,3-5,10-12H2,1-2H3;1-9,14H;1-8H;3*1-2H3.
What are the key properties of ethane;(4-hydroxyphenyl)-phenylmethanone;2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one;thioxanthen-9-one?
ethane;(4-hydroxyphenyl)-phenylmethanone;2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one;thioxanthen-9-one has a molecular weight of 778.14 g/mol, XLogP of 12.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-hydroxyphenyl)-phenylmethanone;2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one;thioxanthen-9-one is sourced from PubChem (CID 157446091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).