9-hydroxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C10H11NO2S — CID 115098262

IUPAC9-hydroxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1CSc2c(O)cccc2NC1=O
InChIInChI=1S/C10H11NO2S/c1-6-5-14-9-7(11-10(6)13)3-2-4-8(9)12/h2-4,6,12H,5H2,1H3,(H,11,13)
InChIKeyGAWSTDAPJSIQMU-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.07
Rot. Bonds

About 9-hydroxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

9-hydroxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 115098262) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 9-hydroxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name9-hydroxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID115098262
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name9-hydroxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1CSc2c(O)cccc2NC1=O
InChIInChI=1S/C10H11NO2S/c1-6-5-14-9-7(11-10(6)13)3-2-4-8(9)12/h2-4,6,12H,5H2,1H3,(H,11,13)
InChIKeyGAWSTDAPJSIQMU-UHFFFAOYSA-N
XLogP2.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1,3-thiazinane-2,4-dione
CID 13448592
7-methoxy-3-methyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one
CID 105356139
(3S)-7-chloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 97184640
7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 105356148
3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 115098538
3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-6-carbonitrile
CID 105356163
3,9-dimethyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one
CID 105356151
6-ethoxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 105356162
(3S)-5-butanoyl-3-methyl-3,4-dihydro-1H-quinolin-2-one
CID 161082194
N-(2,6-dimethylphenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090403
methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-9-carboxylate
CID 115098592
2-[(3S)-4-hydroxy-2-oxo-1,3-dihydroindol-3-yl]acetonitrile
CID 162903015

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 9-hydroxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 115098262) is 9-hydroxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 9-hydroxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 9-hydroxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is CC1CSc2c(O)cccc2NC1=O.
What is the InChIKey of 9-hydroxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is GAWSTDAPJSIQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-6-5-14-9-7(11-10(6)13)3-2-4-8(9)12/h2-4,6,12H,5H2,1H3,(H,11,13).
What are the key properties of 9-hydroxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
9-hydroxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 209.27 g/mol, XLogP of 2.07, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 115098262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).