2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol

C10H21NO3S2 — CID 107459915

IUPAC2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol
SMILESCC(CO)S(=O)(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C10H21NO3S2/c1-9(8-12)16(13,14)11-5-4-10(2,3)15-7-6-11/h9,12H,4-8H2,1-3H3
InChIKeyGCKNQCQNNLFPSC-UHFFFAOYSA-N
MW267.42 g/mol
LogP0.91
Rot. Bonds3

About 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol

2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol (PubChem CID 107459915) has the molecular formula C10H21NO3S2 and a molecular weight of 267.42 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol.

Molecular Properties

Compound Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol
PubChem CID107459915
Molecular FormulaC10H21NO3S2
Molecular Weight267.42 g/mol
Exact Mass267.10
IUPAC Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol
SMILESCC(CO)S(=O)(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C10H21NO3S2/c1-9(8-12)16(13,14)11-5-4-10(2,3)15-7-6-11/h9,12H,4-8H2,1-3H3
InChIKeyGCKNQCQNNLFPSC-UHFFFAOYSA-N
XLogP0.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol 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-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol
CID 107459905
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butanenitrile
CID 107271352
4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane
CID 107458005
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile
CID 107271376
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butan-1-amine
CID 107459996
[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]piperidin-4-yl]methanamine
CID 107460025
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol
CID 107457241
[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol
CID 107459902
methyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate
CID 107271341
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 107300674
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid
CID 107453716
4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane
CID 107458002

Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol?
The IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol (CID 107459915) is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol.
What is the SMILES notation for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol?
The canonical SMILES for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol is CC(CO)S(=O)(=O)N1CCSC(C)(C)CC1.
What is the InChIKey of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol?
The InChIKey is GCKNQCQNNLFPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S2/c1-9(8-12)16(13,14)11-5-4-10(2,3)15-7-6-11/h9,12H,4-8H2,1-3H3.
What are the key properties of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol?
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol has a molecular weight of 267.42 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol is sourced from PubChem (CID 107459915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).