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

C14H27NS — CID 115562974

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutane-1-thiol
SMILESCCC(CC)(CS)CN1CC2CCCC2C1
InChIInChI=1S/C14H27NS/c1-3-14(4-2,11-16)10-15-8-12-6-5-7-13(12)9-15/h12-13,16H,3-11H2,1-2H3
InChIKeyPIAVHDQJTCIHPW-UHFFFAOYSA-N
MW241.44 g/mol
LogP3.45
Rot. Bonds5

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

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutane-1-thiol (PubChem CID 115562974) has the molecular formula C14H27NS and a molecular weight of 241.44 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutane-1-thiol.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutane-1-thiol
PubChem CID115562974
Molecular FormulaC14H27NS
Molecular Weight241.44 g/mol
Exact Mass241.19
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutane-1-thiol
SMILESCCC(CC)(CS)CN1CC2CCCC2C1
InChIInChI=1S/C14H27NS/c1-3-14(4-2,11-16)10-15-8-12-6-5-7-13(12)9-15/h12-13,16H,3-11H2,1-2H3
InChIKeyPIAVHDQJTCIHPW-UHFFFAOYSA-N
XLogP3.45
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.44
LogP ≤ 53.45
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

2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutane-1-thiol
CID 103541667
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
2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]-2-propylpentane-1-thiol
CID 81195715
2-[2-ethyl-2-(sulfanylmethyl)butyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115193
N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-2-methylbutan-2-amine
CID 115562348
2-ethyl-2-[(2-ethylazepan-1-yl)methyl]butane-1-thiol
CID 104692967
2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 123306364
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(ethylamino)-2-methylpropanenitrile
CID 115561379
2,2-diethylbutane-1-thiol
CID 86158265
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-2-methylpropanoic acid
CID 115561579
2-[2-(bromomethyl)-2-propylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65005026

Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutane-1-thiol?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutane-1-thiol (CID 115562974) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutane-1-thiol.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutane-1-thiol?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutane-1-thiol is CCC(CC)(CS)CN1CC2CCCC2C1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutane-1-thiol?
The InChIKey is PIAVHDQJTCIHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NS/c1-3-14(4-2,11-16)10-15-8-12-6-5-7-13(12)9-15/h12-13,16H,3-11H2,1-2H3.
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutane-1-thiol?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutane-1-thiol has a molecular weight of 241.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutane-1-thiol is sourced from PubChem (CID 115562974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).