1-butylsulfanylcycloheptene

C11H20S — CID 14269924

IUPAC1-butylsulfanylcycloheptene
SMILESCCCCSC1=CCCCCC1
InChIInChI=1S/C11H20S/c1-2-3-10-12-11-8-6-4-5-7-9-11/h8H,2-7,9-10H2,1H3
InChIKeyDHIUIFOPYGKXAF-UHFFFAOYSA-N
MW184.35 g/mol
LogP4.37
Rot. Bonds4

About 1-butylsulfanylcycloheptene

1-butylsulfanylcycloheptene (PubChem CID 14269924) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is 1-butylsulfanylcycloheptene.

Molecular Properties

Compound Name1-butylsulfanylcycloheptene
PubChem CID14269924
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name1-butylsulfanylcycloheptene
SMILESCCCCSC1=CCCCCC1
InChIInChI=1S/C11H20S/c1-2-3-10-12-11-8-6-4-5-7-9-11/h8H,2-7,9-10H2,1H3
InChIKeyDHIUIFOPYGKXAF-UHFFFAOYSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanylcycloheptene?
The IUPAC name of 1-butylsulfanylcycloheptene (CID 14269924) is 1-butylsulfanylcycloheptene.
What is the SMILES notation for 1-butylsulfanylcycloheptene?
The canonical SMILES for 1-butylsulfanylcycloheptene is CCCCSC1=CCCCCC1.
What is the InChIKey of 1-butylsulfanylcycloheptene?
The InChIKey is DHIUIFOPYGKXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S/c1-2-3-10-12-11-8-6-4-5-7-9-11/h8H,2-7,9-10H2,1H3.
What are the key properties of 1-butylsulfanylcycloheptene?
1-butylsulfanylcycloheptene has a molecular weight of 184.35 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanylcycloheptene is sourced from PubChem (CID 14269924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).