4-(2-methylpropylsulfanyl)butane-1-thiol

C8H18S2 — CID 57461880

IUPAC4-(2-methylpropylsulfanyl)butane-1-thiol
SMILESCC(C)CSCCCCS
InChIInChI=1S/C8H18S2/c1-8(2)7-10-6-4-3-5-9/h8-9H,3-7H2,1-2H3
InChIKeyGKGDQOWEORWWBL-UHFFFAOYSA-N
MW178.37 g/mol
LogP3.09
Rot. Bonds6

About 4-(2-methylpropylsulfanyl)butane-1-thiol

4-(2-methylpropylsulfanyl)butane-1-thiol (PubChem CID 57461880) has the molecular formula C8H18S2 and a molecular weight of 178.37 g/mol. Its IUPAC name is 4-(2-methylpropylsulfanyl)butane-1-thiol.

Molecular Properties

Compound Name4-(2-methylpropylsulfanyl)butane-1-thiol
PubChem CID57461880
Molecular FormulaC8H18S2
Molecular Weight178.37 g/mol
Exact Mass178.08
IUPAC Name4-(2-methylpropylsulfanyl)butane-1-thiol
SMILESCC(C)CSCCCCS
InChIInChI=1S/C8H18S2/c1-8(2)7-10-6-4-3-5-9/h8-9H,3-7H2,1-2H3
InChIKeyGKGDQOWEORWWBL-UHFFFAOYSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-(2-methylpropylsulfanyl)butane-1-thiol 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 4-(2-methylpropylsulfanyl)butane-1-thiol?
The IUPAC name of 4-(2-methylpropylsulfanyl)butane-1-thiol (CID 57461880) is 4-(2-methylpropylsulfanyl)butane-1-thiol.
What is the SMILES notation for 4-(2-methylpropylsulfanyl)butane-1-thiol?
The canonical SMILES for 4-(2-methylpropylsulfanyl)butane-1-thiol is CC(C)CSCCCCS.
What is the InChIKey of 4-(2-methylpropylsulfanyl)butane-1-thiol?
The InChIKey is GKGDQOWEORWWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S2/c1-8(2)7-10-6-4-3-5-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-(2-methylpropylsulfanyl)butane-1-thiol?
4-(2-methylpropylsulfanyl)butane-1-thiol has a molecular weight of 178.37 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylsulfanyl)butane-1-thiol is sourced from PubChem (CID 57461880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).