(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone

C15H21NO2S — CID 107300756

IUPAC(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCSC(C)(C)CC2)ccc1O
InChIInChI=1S/C15H21NO2S/c1-11-10-12(4-5-13(11)17)14(18)16-7-6-15(2,3)19-9-8-16/h4-5,10,17H,6-9H2,1-3H3
InChIKeyYULBJERDXXKLAW-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.06
Rot. Bonds1

About (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone

(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone (PubChem CID 107300756) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone.

Molecular Properties

Compound Name(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone
PubChem CID107300756
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCSC(C)(C)CC2)ccc1O
InChIInChI=1S/C15H21NO2S/c1-11-10-12(4-5-13(11)17)14(18)16-7-6-15(2,3)19-9-8-16/h4-5,10,17H,6-9H2,1-3H3
InChIKeyYULBJERDXXKLAW-UHFFFAOYSA-N
XLogP3.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)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

(3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107452508
(5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107300679
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457873
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1-methylpyridin-2-one
CID 107300658
3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide
CID 107455050
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-N'-hydroxybenzenecarboximidamide
CID 107457765
(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone
CID 107300693
(6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107300795
(1,1-dioxo-1,4-thiazinan-4-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103955999
(7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone
CID 107300789
(7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone
CID 107300773
2,8-diazaspiro[4.5]decan-2-yl-(4-hydroxy-3-methylphenyl)methanone
CID 91764202

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone?
The IUPAC name of (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone (CID 107300756) is (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone.
What is the SMILES notation for (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone?
The canonical SMILES for (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone is Cc1cc(C(=O)N2CCSC(C)(C)CC2)ccc1O.
What is the InChIKey of (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone?
The InChIKey is YULBJERDXXKLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11-10-12(4-5-13(11)17)14(18)16-7-6-15(2,3)19-9-8-16/h4-5,10,17H,6-9H2,1-3H3.
What are the key properties of (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone?
(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone has a molecular weight of 279.41 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone is sourced from PubChem (CID 107300756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).