1-(1,4-thiazepan-4-yl)propan-2-ol

C8H17NOS — CID 61419732

IUPAC1-(1,4-thiazepan-4-yl)propan-2-ol
SMILESCC(O)CN1CCCSCC1
InChIInChI=1S/C8H17NOS/c1-8(10)7-9-3-2-5-11-6-4-9/h8,10H,2-7H2,1H3
InChIKeyZERBCMQIFROTKC-UHFFFAOYSA-N
MW175.30 g/mol
LogP0.81
Rot. Bonds2

About 1-(1,4-thiazepan-4-yl)propan-2-ol

1-(1,4-thiazepan-4-yl)propan-2-ol (PubChem CID 61419732) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 1-(1,4-thiazepan-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-(1,4-thiazepan-4-yl)propan-2-ol
PubChem CID61419732
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name1-(1,4-thiazepan-4-yl)propan-2-ol
SMILESCC(O)CN1CCCSCC1
InChIInChI=1S/C8H17NOS/c1-8(10)7-9-3-2-5-11-6-4-9/h8,10H,2-7H2,1H3
InChIKeyZERBCMQIFROTKC-UHFFFAOYSA-N
XLogP0.81
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1,4-thiazepan-4-yl)propan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-thiazepan-4-yl)propan-2-ol?
The IUPAC name of 1-(1,4-thiazepan-4-yl)propan-2-ol (CID 61419732) is 1-(1,4-thiazepan-4-yl)propan-2-ol.
What is the SMILES notation for 1-(1,4-thiazepan-4-yl)propan-2-ol?
The canonical SMILES for 1-(1,4-thiazepan-4-yl)propan-2-ol is CC(O)CN1CCCSCC1.
What is the InChIKey of 1-(1,4-thiazepan-4-yl)propan-2-ol?
The InChIKey is ZERBCMQIFROTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-8(10)7-9-3-2-5-11-6-4-9/h8,10H,2-7H2,1H3.
What are the key properties of 1-(1,4-thiazepan-4-yl)propan-2-ol?
1-(1,4-thiazepan-4-yl)propan-2-ol has a molecular weight of 175.30 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-thiazepan-4-yl)propan-2-ol is sourced from PubChem (CID 61419732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).