1-[3-(cyclohexen-1-ylsulfanyl)propyl]pyrrolidine

C13H23NS — CID 175926135

IUPAC1-[3-(cyclohexen-1-ylsulfanyl)propyl]pyrrolidine
SMILESC1=C(SCCCN2CCCC2)CCCC1
InChIInChI=1S/C13H23NS/c1-2-7-13(8-3-1)15-12-6-11-14-9-4-5-10-14/h7H,1-6,8-12H2
InChIKeyMPGZSEDXCAFPFG-UHFFFAOYSA-N
MW225.40 g/mol
LogP3.66
Rot. Bonds5

About 1-[3-(cyclohexen-1-ylsulfanyl)propyl]pyrrolidine

1-[3-(cyclohexen-1-ylsulfanyl)propyl]pyrrolidine (PubChem CID 175926135) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is 1-[3-(cyclohexen-1-ylsulfanyl)propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-(cyclohexen-1-ylsulfanyl)propyl]pyrrolidine
PubChem CID175926135
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name1-[3-(cyclohexen-1-ylsulfanyl)propyl]pyrrolidine
SMILESC1=C(SCCCN2CCCC2)CCCC1
InChIInChI=1S/C13H23NS/c1-2-7-13(8-3-1)15-12-6-11-14-9-4-5-10-14/h7H,1-6,8-12H2
InChIKeyMPGZSEDXCAFPFG-UHFFFAOYSA-N
XLogP3.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-prop-2-enylsulfanylcyclohexene
CID 118689835
1-(3-phenylsulfanylpropyl)piperidine;hydrochloride
CID 3038686
1-[2-(cyclohexen-1-yl)ethyl]pyrrolidine;trifluoroborane
CID 10944742
1-(6-phenylsulfanylhexyl)pyrrolidine
CID 11857934
1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine
CID 141130542
3-piperidin-1-ylpropyl thiohypochlorite
CID 22894470
1-[3-[6-(3-pyrrolidin-1-ylpropyl)cyclohexa-1,5-dien-1-yl]propyl]piperidine
CID 155111616
5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline
CID 54961067
5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline
CID 54961016
3-(3-pyrrolidin-1-ylpropylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine;dihydrochloride
CID 169005030
1-[3-(1-cyclopropyltetrazol-5-yl)sulfanylpropyl]piperidine
CID 86801024
2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid
CID 113371481

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclohexen-1-ylsulfanyl)propyl]pyrrolidine?
The IUPAC name of 1-[3-(cyclohexen-1-ylsulfanyl)propyl]pyrrolidine (CID 175926135) is 1-[3-(cyclohexen-1-ylsulfanyl)propyl]pyrrolidine.
What is the SMILES notation for 1-[3-(cyclohexen-1-ylsulfanyl)propyl]pyrrolidine?
The canonical SMILES for 1-[3-(cyclohexen-1-ylsulfanyl)propyl]pyrrolidine is C1=C(SCCCN2CCCC2)CCCC1.
What is the InChIKey of 1-[3-(cyclohexen-1-ylsulfanyl)propyl]pyrrolidine?
The InChIKey is MPGZSEDXCAFPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-2-7-13(8-3-1)15-12-6-11-14-9-4-5-10-14/h7H,1-6,8-12H2.
What are the key properties of 1-[3-(cyclohexen-1-ylsulfanyl)propyl]pyrrolidine?
1-[3-(cyclohexen-1-ylsulfanyl)propyl]pyrrolidine has a molecular weight of 225.40 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclohexen-1-ylsulfanyl)propyl]pyrrolidine is sourced from PubChem (CID 175926135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).