2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanethiol

C9H19NS2 — CID 107460093

IUPAC2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanethiol
SMILESCC1(C)CCN(CCS)CCS1
InChIInChI=1S/C9H19NS2/c1-9(2)3-4-10(5-7-11)6-8-12-9/h11H,3-8H2,1-2H3
InChIKeyRDUQWXCYPUCHPL-UHFFFAOYSA-N
MW205.39 g/mol
LogP2.13
Rot. Bonds2

About 2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanethiol

2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanethiol (PubChem CID 107460093) has the molecular formula C9H19NS2 and a molecular weight of 205.39 g/mol. Its IUPAC name is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanethiol.

Molecular Properties

Compound Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanethiol
PubChem CID107460093
Molecular FormulaC9H19NS2
Molecular Weight205.39 g/mol
Exact Mass205.10
IUPAC Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanethiol
SMILESCC1(C)CCN(CCS)CCS1
InChIInChI=1S/C9H19NS2/c1-9(2)3-4-10(5-7-11)6-8-12-9/h11H,3-8H2,1-2H3
InChIKeyRDUQWXCYPUCHPL-UHFFFAOYSA-N
XLogP2.13
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanethiol 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 2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanethiol?
The IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanethiol (CID 107460093) is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanethiol.
What is the SMILES notation for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanethiol?
The canonical SMILES for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanethiol is CC1(C)CCN(CCS)CCS1.
What is the InChIKey of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanethiol?
The InChIKey is RDUQWXCYPUCHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS2/c1-9(2)3-4-10(5-7-11)6-8-12-9/h11H,3-8H2,1-2H3.
What are the key properties of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanethiol?
2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanethiol has a molecular weight of 205.39 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanethiol is sourced from PubChem (CID 107460093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).