1-(5-methylcyclohepta-1,4,6-trien-1-yl)sulfanylpyrrolidine

C12H17NS — CID 134547847

IUPAC1-(5-methylcyclohepta-1,4,6-trien-1-yl)sulfanylpyrrolidine
SMILESCC1=CCC=C(SN2CCCC2)C=C1
InChIInChI=1S/C12H17NS/c1-11-5-4-6-12(8-7-11)14-13-9-2-3-10-13/h5-8H,2-4,9-10H2,1H3
InChIKeyPFNRXHDIWPXNGH-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.52
Rot. Bonds2

About 1-(5-methylcyclohepta-1,4,6-trien-1-yl)sulfanylpyrrolidine

1-(5-methylcyclohepta-1,4,6-trien-1-yl)sulfanylpyrrolidine (PubChem CID 134547847) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 1-(5-methylcyclohepta-1,4,6-trien-1-yl)sulfanylpyrrolidine.

Molecular Properties

Compound Name1-(5-methylcyclohepta-1,4,6-trien-1-yl)sulfanylpyrrolidine
PubChem CID134547847
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name1-(5-methylcyclohepta-1,4,6-trien-1-yl)sulfanylpyrrolidine
SMILESCC1=CCC=C(SN2CCCC2)C=C1
InChIInChI=1S/C12H17NS/c1-11-5-4-6-12(8-7-11)14-13-9-2-3-10-13/h5-8H,2-4,9-10H2,1H3
InChIKeyPFNRXHDIWPXNGH-UHFFFAOYSA-N
XLogP3.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylcyclohepta-1,4,6-trien-1-yl)sulfanylpyrrolidine?
The IUPAC name of 1-(5-methylcyclohepta-1,4,6-trien-1-yl)sulfanylpyrrolidine (CID 134547847) is 1-(5-methylcyclohepta-1,4,6-trien-1-yl)sulfanylpyrrolidine.
What is the SMILES notation for 1-(5-methylcyclohepta-1,4,6-trien-1-yl)sulfanylpyrrolidine?
The canonical SMILES for 1-(5-methylcyclohepta-1,4,6-trien-1-yl)sulfanylpyrrolidine is CC1=CCC=C(SN2CCCC2)C=C1.
What is the InChIKey of 1-(5-methylcyclohepta-1,4,6-trien-1-yl)sulfanylpyrrolidine?
The InChIKey is PFNRXHDIWPXNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-11-5-4-6-12(8-7-11)14-13-9-2-3-10-13/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 1-(5-methylcyclohepta-1,4,6-trien-1-yl)sulfanylpyrrolidine?
1-(5-methylcyclohepta-1,4,6-trien-1-yl)sulfanylpyrrolidine has a molecular weight of 207.34 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylcyclohepta-1,4,6-trien-1-yl)sulfanylpyrrolidine is sourced from PubChem (CID 134547847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).