(5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone

C14H18ClNO2S — CID 107300679

IUPAC(5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCC1(C)CCN(C(=O)c2cc(Cl)ccc2O)CCS1
InChIInChI=1S/C14H18ClNO2S/c1-14(2)5-6-16(7-8-19-14)13(18)11-9-10(15)3-4-12(11)17/h3-4,9,17H,5-8H2,1-2H3
InChIKeyYVKQIFKWLAXYIK-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.40
Rot. Bonds1

About (5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone

(5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (PubChem CID 107300679) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is (5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
PubChem CID107300679
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name(5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCC1(C)CCN(C(=O)c2cc(Cl)ccc2O)CCS1
InChIInChI=1S/C14H18ClNO2S/c1-14(2)5-6-16(7-8-19-14)13(18)11-9-10(15)3-4-12(11)17/h3-4,9,17H,5-8H2,1-2H3
InChIKeyYVKQIFKWLAXYIK-UHFFFAOYSA-N
XLogP3.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-chloro-2-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404871
(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone
CID 107300693
(7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-5-methylphenyl)methanone
CID 107300708
(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 107300756
(7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone
CID 107300773
(2-bromo-5-chlorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113252544
(5-chloro-2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 18108514
(5-chloro-2-hydroxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone
CID 56740177
(2-bromo-4-chlorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113257745
(2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107454910
(5-chloro-2-hydroxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47122991
(7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone
CID 107300789

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (CID 107300679) is (5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is CC1(C)CCN(C(=O)c2cc(Cl)ccc2O)CCS1.
What is the InChIKey of (5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is YVKQIFKWLAXYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-14(2)5-6-16(7-8-19-14)13(18)11-9-10(15)3-4-12(11)17/h3-4,9,17H,5-8H2,1-2H3.
What are the key properties of (5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
(5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 299.82 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 107300679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).