butylsulfanylcycloheptane

C11H22S — CID 14970942

IUPACbutylsulfanylcycloheptane
SMILESCCCCSC1CCCCCC1
InChIInChI=1S/C11H22S/c1-2-3-10-12-11-8-6-4-5-7-9-11/h11H,2-10H2,1H3
InChIKeyHBGTYEXJMUFGBV-UHFFFAOYSA-N
MW186.36 g/mol
LogP4.24
Rot. Bonds4

About butylsulfanylcycloheptane

butylsulfanylcycloheptane (PubChem CID 14970942) has the molecular formula C11H22S and a molecular weight of 186.36 g/mol. Its IUPAC name is butylsulfanylcycloheptane.

Molecular Properties

Compound Namebutylsulfanylcycloheptane
PubChem CID14970942
Molecular FormulaC11H22S
Molecular Weight186.36 g/mol
Exact Mass186.14
IUPAC Namebutylsulfanylcycloheptane
SMILESCCCCSC1CCCCCC1
InChIInChI=1S/C11H22S/c1-2-3-10-12-11-8-6-4-5-7-9-11/h11H,2-10H2,1H3
InChIKeyHBGTYEXJMUFGBV-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.36
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze butylsulfanylcycloheptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butylsulfanylcycloheptane?
The IUPAC name of butylsulfanylcycloheptane (CID 14970942) is butylsulfanylcycloheptane.
What is the SMILES notation for butylsulfanylcycloheptane?
The canonical SMILES for butylsulfanylcycloheptane is CCCCSC1CCCCCC1.
What is the InChIKey of butylsulfanylcycloheptane?
The InChIKey is HBGTYEXJMUFGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S/c1-2-3-10-12-11-8-6-4-5-7-9-11/h11H,2-10H2,1H3.
What are the key properties of butylsulfanylcycloheptane?
butylsulfanylcycloheptane has a molecular weight of 186.36 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfanylcycloheptane is sourced from PubChem (CID 14970942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).