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

C15H27NS — CID 115562971

IUPAC[1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cyclohexyl]methanethiol
SMILESSCC1(CN2CC3CCCC3C2)CCCCC1
InChIInChI=1S/C15H27NS/c17-12-15(7-2-1-3-8-15)11-16-9-13-5-4-6-14(13)10-16/h13-14,17H,1-12H2
InChIKeyBLCSCPQTSHHKSQ-UHFFFAOYSA-N
MW253.45 g/mol
LogP3.60
Rot. Bonds3

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

[1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cyclohexyl]methanethiol (PubChem CID 115562971) has the molecular formula C15H27NS and a molecular weight of 253.45 g/mol. Its IUPAC name is [1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cyclohexyl]methanethiol.

Molecular Properties

Compound Name[1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cyclohexyl]methanethiol
PubChem CID115562971
Molecular FormulaC15H27NS
Molecular Weight253.45 g/mol
Exact Mass253.19
IUPAC Name[1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cyclohexyl]methanethiol
SMILESSCC1(CN2CC3CCCC3C2)CCCCC1
InChIInChI=1S/C15H27NS/c17-12-15(7-2-1-3-8-15)11-16-9-13-5-4-6-14(13)10-16/h13-14,17H,1-12H2
InChIKeyBLCSCPQTSHHKSQ-UHFFFAOYSA-N
XLogP3.60
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cyclohexyl]methanethiol?
The IUPAC name of [1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cyclohexyl]methanethiol (CID 115562971) is [1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cyclohexyl]methanethiol.
What is the SMILES notation for [1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cyclohexyl]methanethiol?
The canonical SMILES for [1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cyclohexyl]methanethiol is SCC1(CN2CC3CCCC3C2)CCCCC1.
What is the InChIKey of [1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cyclohexyl]methanethiol?
The InChIKey is BLCSCPQTSHHKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NS/c17-12-15(7-2-1-3-8-15)11-16-9-13-5-4-6-14(13)10-16/h13-14,17H,1-12H2.
What are the key properties of [1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cyclohexyl]methanethiol?
[1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cyclohexyl]methanethiol has a molecular weight of 253.45 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cyclohexyl]methanethiol is sourced from PubChem (CID 115562971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).