1-tert-butylsulfanyl-4-chlorobenzene

C10H13ClS — CID 11019904

IUPAC1-tert-butylsulfanyl-4-chlorobenzene
SMILESCC(C)(C)Sc1ccc(Cl)cc1
InChIInChI=1S/C10H13ClS/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3
InChIKeyWZFDKCVJTIMNTO-UHFFFAOYSA-N
MW200.73 g/mol
LogP4.23
Rot. Bonds1

About 1-tert-butylsulfanyl-4-chlorobenzene

1-tert-butylsulfanyl-4-chlorobenzene (PubChem CID 11019904) has the molecular formula C10H13ClS and a molecular weight of 200.73 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-4-chlorobenzene.

Molecular Properties

Compound Name1-tert-butylsulfanyl-4-chlorobenzene
PubChem CID11019904
Molecular FormulaC10H13ClS
Molecular Weight200.73 g/mol
Exact Mass200.04
IUPAC Name1-tert-butylsulfanyl-4-chlorobenzene
SMILESCC(C)(C)Sc1ccc(Cl)cc1
InChIInChI=1S/C10H13ClS/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3
InChIKeyWZFDKCVJTIMNTO-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.73
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-tert-butylsulfanyl-4-chlorobenzene 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 1-tert-butylsulfanyl-4-chlorobenzene?
The IUPAC name of 1-tert-butylsulfanyl-4-chlorobenzene (CID 11019904) is 1-tert-butylsulfanyl-4-chlorobenzene.
What is the SMILES notation for 1-tert-butylsulfanyl-4-chlorobenzene?
The canonical SMILES for 1-tert-butylsulfanyl-4-chlorobenzene is CC(C)(C)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-tert-butylsulfanyl-4-chlorobenzene?
The InChIKey is WZFDKCVJTIMNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClS/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3.
What are the key properties of 1-tert-butylsulfanyl-4-chlorobenzene?
1-tert-butylsulfanyl-4-chlorobenzene has a molecular weight of 200.73 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-4-chlorobenzene is sourced from PubChem (CID 11019904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).