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Butane;ethane;7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-ol

C22H33NOS2 — CID 156748661

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACbutane;ethane;7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-ol
SMILESCC.CCCC.CSc1cc2c(cc1O)SCCCN2c1ccccc1
InChIInChI=1S/C16H17NOS2.C4H10.C2H6/c1-19-16-10-13-15(11-14(16)18)20-9-5-8-17(13)12-6-3-2-4-7-12;1-3-4-2;1-2/h2-4,6-7,10-11,18H,5,8-9H2,1H3;3-4H2,1-2H3;1-2H3
InChIKeySCDDANKJRRICLG-UHFFFAOYSA-N
MW391.65 g/mol
LogP7.58
Rot. Bonds3

About Butane;ethane;7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-ol

Butane;ethane;7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-ol (PubChem CID 156748661) has the molecular formula C22H33NOS2 and a molecular weight of 391.65 g/mol. Its IUPAC name is butane;ethane;7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-ol.

Molecular Properties

Compound NameButane;ethane;7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-ol
PubChem CID156748661
Molecular FormulaC22H33NOS2
Molecular Weight391.65 g/mol
Exact Mass391.20
IUPAC Namebutane;ethane;7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-ol
SMILESCC.CCCC.CSc1cc2c(cc1O)SCCCN2c1ccccc1
InChIInChI=1S/C16H17NOS2.C4H10.C2H6/c1-19-16-10-13-15(11-14(16)18)20-9-5-8-17(13)12-6-3-2-4-7-12;1-3-4-2;1-2/h2-4,6-7,10-11,18H,5,8-9H2,1H3;3-4H2,1-2H3;1-2H3
InChIKeySCDDANKJRRICLG-UHFFFAOYSA-N
XLogP7.58
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.65
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Butane;ethane;7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-ol?
The IUPAC name of Butane;ethane;7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-ol (CID 156748661) is butane;ethane;7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-ol.
What is the SMILES notation for Butane;ethane;7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-ol?
The canonical SMILES for Butane;ethane;7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-ol is CC.CCCC.CSc1cc2c(cc1O)SCCCN2c1ccccc1.
What is the InChIKey of Butane;ethane;7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-ol?
The InChIKey is SCDDANKJRRICLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS2.C4H10.C2H6/c1-19-16-10-13-15(11-14(16)18)20-9-5-8-17(13)12-6-3-2-4-7-12;1-3-4-2;1-2/h2-4,6-7,10-11,18H,5,8-9H2,1H3;3-4H2,1-2H3;1-2H3.
What are the key properties of Butane;ethane;7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-ol?
Butane;ethane;7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-ol has a molecular weight of 391.65 g/mol, XLogP of 7.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Butane;ethane;7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-ol is sourced from PubChem (CID 156748661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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