3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propane-1-thiol

C11H21NS — CID 127003744

IUPAC3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propane-1-thiol
SMILESSCCCN1CC2CCCCC2C1
InChIInChI=1S/C11H21NS/c13-7-3-6-12-8-10-4-1-2-5-11(10)9-12/h10-11,13H,1-9H2
InChIKeyLNTDRXTUSXRIMQ-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.43
Rot. Bonds3

About 3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propane-1-thiol

3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propane-1-thiol (PubChem CID 127003744) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propane-1-thiol.

Molecular Properties

Compound Name3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propane-1-thiol
PubChem CID127003744
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propane-1-thiol
SMILESSCCCN1CC2CCCCC2C1
InChIInChI=1S/C11H21NS/c13-7-3-6-12-8-10-4-1-2-5-11(10)9-12/h10-11,13H,1-9H2
InChIKeyLNTDRXTUSXRIMQ-UHFFFAOYSA-N
XLogP2.43
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)nonane-1-thiol
CID 105344264
3-[(2S,6R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propane-1-thiol
CID 131038112
2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 123306364
4-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propyl]morpholine;dihydrochloride
CID 131882343
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylpentane-1-thiol
CID 115562967
2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 14761806
3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanal
CID 130633012
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)hexan-3-one
CID 106801549
4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylbutan-1-amine;hydrochloride
CID 54609763
2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 67672486
2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanamine
CID 98010112
6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylhexan-1-amine;hydrochloride
CID 54599705

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propane-1-thiol?
The IUPAC name of 3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propane-1-thiol (CID 127003744) is 3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propane-1-thiol.
What is the SMILES notation for 3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propane-1-thiol?
The canonical SMILES for 3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propane-1-thiol is SCCCN1CC2CCCCC2C1.
What is the InChIKey of 3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propane-1-thiol?
The InChIKey is LNTDRXTUSXRIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c13-7-3-6-12-8-10-4-1-2-5-11(10)9-12/h10-11,13H,1-9H2.
What are the key properties of 3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propane-1-thiol?
3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propane-1-thiol has a molecular weight of 199.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propane-1-thiol is sourced from PubChem (CID 127003744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).