2-chloro-3,5-diethyl-2,3-dihydrothiophene

C8H13ClS — CID 123978444

IUPAC2-chloro-3,5-diethyl-2,3-dihydrothiophene
SMILESCCC1=CC(CC)C(Cl)S1
InChIInChI=1S/C8H13ClS/c1-3-6-5-7(4-2)10-8(6)9/h5-6,8H,3-4H2,1-2H3
InChIKeyAFVSERMUOMLAAJ-UHFFFAOYSA-N
MW176.71 g/mol
LogP3.62
Rot. Bonds2

About 2-chloro-3,5-diethyl-2,3-dihydrothiophene

2-chloro-3,5-diethyl-2,3-dihydrothiophene (PubChem CID 123978444) has the molecular formula C8H13ClS and a molecular weight of 176.71 g/mol. Its IUPAC name is 2-chloro-3,5-diethyl-2,3-dihydrothiophene.

Molecular Properties

Compound Name2-chloro-3,5-diethyl-2,3-dihydrothiophene
PubChem CID123978444
Molecular FormulaC8H13ClS
Molecular Weight176.71 g/mol
Exact Mass176.04
IUPAC Name2-chloro-3,5-diethyl-2,3-dihydrothiophene
SMILESCCC1=CC(CC)C(Cl)S1
InChIInChI=1S/C8H13ClS/c1-3-6-5-7(4-2)10-8(6)9/h5-6,8H,3-4H2,1-2H3
InChIKeyAFVSERMUOMLAAJ-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.71
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-3,5-diethyl-2,3-dihydrothiophene with MolForge

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

Launch Full Analysis

Related Compounds

2,3,5-Trimethyl-3-chloromethylthiophene
CID 129673190
3-(chloromethyl)-5,5-dimethyl-2H-thiophene
CID 19003453
2-Chloro-5-propan-2-yl-2,3-dihydrothiophene
CID 68198110
5-Butyl-2-chloro-2,3-dihydrothiophene
CID 91568490
1-Chloro-5-methyl-4-propylsulfanylcyclohexa-1,3-diene
CID 123139055
2-Chloro-3-ethyl-5-propan-2-yl-2,3-dihydrothiophene
CID 123285248
(3S)-3-chloro-2-ethyl-5-methyl-2,3-dihydrothiophene
CID 132198833
3-Chloro-2,5-dimethyl-2,3-dihydrothiophene
CID 146323217
5-Tert-butyl-2-chloro-3-methyl-2,3-dihydrothiophene
CID 148122192
5-Tert-butyl-2-chloro-2,3-dihydrothiophene
CID 166879730
2-Butan-2-yl-4-chloro-5-methyl-4,5-dihydrothiepine
CID 167200120
(2E,7E)-4-chloro-5,7-dimethyl-2-propylsulfanylnona-2,7-diene
CID 173809670

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,5-diethyl-2,3-dihydrothiophene?
The IUPAC name of 2-chloro-3,5-diethyl-2,3-dihydrothiophene (CID 123978444) is 2-chloro-3,5-diethyl-2,3-dihydrothiophene.
What is the SMILES notation for 2-chloro-3,5-diethyl-2,3-dihydrothiophene?
The canonical SMILES for 2-chloro-3,5-diethyl-2,3-dihydrothiophene is CCC1=CC(CC)C(Cl)S1.
What is the InChIKey of 2-chloro-3,5-diethyl-2,3-dihydrothiophene?
The InChIKey is AFVSERMUOMLAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClS/c1-3-6-5-7(4-2)10-8(6)9/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 2-chloro-3,5-diethyl-2,3-dihydrothiophene?
2-chloro-3,5-diethyl-2,3-dihydrothiophene has a molecular weight of 176.71 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5-diethyl-2,3-dihydrothiophene is sourced from PubChem (CID 123978444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).