5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylpentane-1-thiol

C13H25NS — CID 115562967

IUPAC5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylpentane-1-thiol
SMILESCC(CCS)CCN1CC2CCCC2C1
InChIInChI=1S/C13H25NS/c1-11(6-8-15)5-7-14-9-12-3-2-4-13(12)10-14/h11-13,15H,2-10H2,1H3
InChIKeySIQMFENBYRQUAL-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.06
Rot. Bonds5

About 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylpentane-1-thiol

5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylpentane-1-thiol (PubChem CID 115562967) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylpentane-1-thiol.

Molecular Properties

Compound Name5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylpentane-1-thiol
PubChem CID115562967
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylpentane-1-thiol
SMILESCC(CCS)CCN1CC2CCCC2C1
InChIInChI=1S/C13H25NS/c1-11(6-8-15)5-7-14-9-12-3-2-4-13(12)10-14/h11-13,15H,2-10H2,1H3
InChIKeySIQMFENBYRQUAL-UHFFFAOYSA-N
XLogP3.06
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylpentane-1-thiol with MolForge

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Related Compounds

2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 14761806
9-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)nonane-1-thiol
CID 105344264
2-[1-(3-methyl-5-sulfanylpentyl)pyrrolidin-3-yl]ethanol
CID 114802751
3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propane-1-thiol
CID 127003744
2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanamine
CID 98010112
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-propylbutan-2-amine
CID 115559484
2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 123306364
N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-3-methylbutan-2-amine
CID 115562332
2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 21427660
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-methylmethanamine
CID 176871843
methyl 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(propan-2-ylamino)butanoate
CID 115561460
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-(2-methylpropyl)butan-1-amine
CID 115562253

Frequently Asked Questions

What is the IUPAC name of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylpentane-1-thiol?
The IUPAC name of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylpentane-1-thiol (CID 115562967) is 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylpentane-1-thiol.
What is the SMILES notation for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylpentane-1-thiol?
The canonical SMILES for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylpentane-1-thiol is CC(CCS)CCN1CC2CCCC2C1.
What is the InChIKey of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylpentane-1-thiol?
The InChIKey is SIQMFENBYRQUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-11(6-8-15)5-7-14-9-12-3-2-4-13(12)10-14/h11-13,15H,2-10H2,1H3.
What are the key properties of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylpentane-1-thiol?
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylpentane-1-thiol has a molecular weight of 227.42 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylpentane-1-thiol is sourced from PubChem (CID 115562967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).