2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propylsulfanyl]pyridine

C15H21NS — CID 11086098

IUPAC2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propylsulfanyl]pyridine
SMILESCC1=CC[C@@H](C(C)CSc2ccccn2)CC1
InChIInChI=1S/C15H21NS/c1-12-6-8-14(9-7-12)13(2)11-17-15-5-3-4-10-16-15/h3-6,10,13-14H,7-9,11H2,1-2H3/t13?,14-/m1/s1
InChIKeySESWXYGNYVEDFI-ARLHGKGLSA-N
MW247.41 g/mol
LogP4.56
Rot. Bonds4

About 2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propylsulfanyl]pyridine

2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propylsulfanyl]pyridine (PubChem CID 11086098) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propylsulfanyl]pyridine.

Molecular Properties

Compound Name2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propylsulfanyl]pyridine
PubChem CID11086098
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propylsulfanyl]pyridine
SMILESCC1=CC[C@@H](C(C)CSc2ccccn2)CC1
InChIInChI=1S/C15H21NS/c1-12-6-8-14(9-7-12)13(2)11-17-15-5-3-4-10-16-15/h3-6,10,13-14H,7-9,11H2,1-2H3/t13?,14-/m1/s1
InChIKeySESWXYGNYVEDFI-ARLHGKGLSA-N
XLogP4.56
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propylsulfanyl]pyridine?
The IUPAC name of 2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propylsulfanyl]pyridine (CID 11086098) is 2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propylsulfanyl]pyridine.
What is the SMILES notation for 2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propylsulfanyl]pyridine?
The canonical SMILES for 2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propylsulfanyl]pyridine is CC1=CC[C@@H](C(C)CSc2ccccn2)CC1.
What is the InChIKey of 2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propylsulfanyl]pyridine?
The InChIKey is SESWXYGNYVEDFI-ARLHGKGLSA-N. The full InChI is InChI=1S/C15H21NS/c1-12-6-8-14(9-7-12)13(2)11-17-15-5-3-4-10-16-15/h3-6,10,13-14H,7-9,11H2,1-2H3/t13?,14-/m1/s1.
What are the key properties of 2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propylsulfanyl]pyridine?
2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propylsulfanyl]pyridine has a molecular weight of 247.41 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propylsulfanyl]pyridine is sourced from PubChem (CID 11086098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).