2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)prop-2-ene-1-thiol

C12H21NS — CID 130985030

IUPAC2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)prop-2-ene-1-thiol
SMILESC=C(CS)CN1CC2CCCCC2C1
InChIInChI=1S/C12H21NS/c1-10(9-14)6-13-7-11-4-2-3-5-12(11)8-13/h11-12,14H,1-9H2
InChIKeyAGBMCUYDZDGLML-UHFFFAOYSA-N
MW211.37 g/mol
LogP2.59
Rot. Bonds3

About 2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)prop-2-ene-1-thiol

2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)prop-2-ene-1-thiol (PubChem CID 130985030) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)prop-2-ene-1-thiol
PubChem CID130985030
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)prop-2-ene-1-thiol
SMILESC=C(CS)CN1CC2CCCCC2C1
InChIInChI=1S/C12H21NS/c1-10(9-14)6-13-7-11-4-2-3-5-12(11)8-13/h11-12,14H,1-9H2
InChIKeyAGBMCUYDZDGLML-UHFFFAOYSA-N
XLogP2.59
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)prop-2-ene-1-thiol 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-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)prop-2-ene-1-thiol?
The IUPAC name of 2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)prop-2-ene-1-thiol (CID 130985030) is 2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)prop-2-ene-1-thiol.
What is the SMILES notation for 2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)prop-2-ene-1-thiol?
The canonical SMILES for 2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)prop-2-ene-1-thiol is C=C(CS)CN1CC2CCCCC2C1.
What is the InChIKey of 2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)prop-2-ene-1-thiol?
The InChIKey is AGBMCUYDZDGLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-10(9-14)6-13-7-11-4-2-3-5-12(11)8-13/h11-12,14H,1-9H2.
What are the key properties of 2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)prop-2-ene-1-thiol?
2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)prop-2-ene-1-thiol has a molecular weight of 211.37 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)prop-2-ene-1-thiol is sourced from PubChem (CID 130985030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).