2-butan-2-yl-4-chloro-5-methyl-4,5-dihydrothiepine

C11H17ClS — CID 167200120

IUPAC2-butan-2-yl-4-chloro-5-methyl-4,5-dihydrothiepine
SMILESCCC(C)C1=CC(Cl)C(C)C=CS1
InChIInChI=1S/C11H17ClS/c1-4-8(2)11-7-10(12)9(3)5-6-13-11/h5-10H,4H2,1-3H3
InChIKeyMJRQXJSPXOBMAE-UHFFFAOYSA-N
MW216.78 g/mol
LogP4.42
Rot. Bonds2

About 2-butan-2-yl-4-chloro-5-methyl-4,5-dihydrothiepine

2-butan-2-yl-4-chloro-5-methyl-4,5-dihydrothiepine (PubChem CID 167200120) has the molecular formula C11H17ClS and a molecular weight of 216.78 g/mol. Its IUPAC name is 2-butan-2-yl-4-chloro-5-methyl-4,5-dihydrothiepine.

Molecular Properties

Compound Name2-butan-2-yl-4-chloro-5-methyl-4,5-dihydrothiepine
PubChem CID167200120
Molecular FormulaC11H17ClS
Molecular Weight216.78 g/mol
Exact Mass216.07
IUPAC Name2-butan-2-yl-4-chloro-5-methyl-4,5-dihydrothiepine
SMILESCCC(C)C1=CC(Cl)C(C)C=CS1
InChIInChI=1S/C11H17ClS/c1-4-8(2)11-7-10(12)9(3)5-6-13-11/h5-10H,4H2,1-3H3
InChIKeyMJRQXJSPXOBMAE-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.78
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-butan-2-yl-4-chloro-5-methyl-4,5-dihydrothiepine 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 2-butan-2-yl-4-chloro-5-methyl-4,5-dihydrothiepine?
The IUPAC name of 2-butan-2-yl-4-chloro-5-methyl-4,5-dihydrothiepine (CID 167200120) is 2-butan-2-yl-4-chloro-5-methyl-4,5-dihydrothiepine.
What is the SMILES notation for 2-butan-2-yl-4-chloro-5-methyl-4,5-dihydrothiepine?
The canonical SMILES for 2-butan-2-yl-4-chloro-5-methyl-4,5-dihydrothiepine is CCC(C)C1=CC(Cl)C(C)C=CS1.
What is the InChIKey of 2-butan-2-yl-4-chloro-5-methyl-4,5-dihydrothiepine?
The InChIKey is MJRQXJSPXOBMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClS/c1-4-8(2)11-7-10(12)9(3)5-6-13-11/h5-10H,4H2,1-3H3.
What are the key properties of 2-butan-2-yl-4-chloro-5-methyl-4,5-dihydrothiepine?
2-butan-2-yl-4-chloro-5-methyl-4,5-dihydrothiepine has a molecular weight of 216.78 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-chloro-5-methyl-4,5-dihydrothiepine is sourced from PubChem (CID 167200120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).