2-(chloromethyl)-3-methyl-4H-thiopyran

C7H9ClS — CID 90892378

IUPAC2-(chloromethyl)-3-methyl-4H-thiopyran
SMILESCC1=C(CCl)SC=CC1
InChIInChI=1S/C7H9ClS/c1-6-3-2-4-9-7(6)5-8/h2,4H,3,5H2,1H3
InChIKeyYOKRLWHOBGMANT-UHFFFAOYSA-N
MW160.67 g/mol
LogP3.15
Rot. Bonds1

About 2-(chloromethyl)-3-methyl-4H-thiopyran

2-(chloromethyl)-3-methyl-4H-thiopyran (PubChem CID 90892378) has the molecular formula C7H9ClS and a molecular weight of 160.67 g/mol. Its IUPAC name is 2-(chloromethyl)-3-methyl-4H-thiopyran.

Molecular Properties

Compound Name2-(chloromethyl)-3-methyl-4H-thiopyran
PubChem CID90892378
Molecular FormulaC7H9ClS
Molecular Weight160.67 g/mol
Exact Mass160.01
IUPAC Name2-(chloromethyl)-3-methyl-4H-thiopyran
SMILESCC1=C(CCl)SC=CC1
InChIInChI=1S/C7H9ClS/c1-6-3-2-4-9-7(6)5-8/h2,4H,3,5H2,1H3
InChIKeyYOKRLWHOBGMANT-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.67
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-3-methyl-4H-thiopyran 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

1-(1-Chloroethyl)-2-benzothiepine
CID 88747805
3-(1-Chloroethyl)-2-benzothiepine
CID 88747806
1-(1-Chloropropyl)-2-benzothiepine
CID 88748668
3-(1-Chloropropyl)-2-benzothiepine
CID 88748670
(Z)-2-chloro-5-methylsulfanylhex-3-ene
CID 88978651
5-Chloro-6-methylsulfanylcyclohexa-1,3-diene
CID 123291201
(6R)-6-chloro-1-methyl-2-propan-2-ylsulfanylcyclohexa-1,3-diene
CID 132198773
6-chloro-2,4-dimethyl-3,6-dihydro-2H-thiopyran
CID 134526728
(2R)-6-chloro-2,5-dimethyl-2H-thiopyran
CID 155395548
5-[(E)-3-chloroprop-2-enyl]-2H-thiopyran
CID 173374374
(E)-4-chloro-5-methylsulfanylpent-2-ene
CID 119098147
4-Chloro-2-methyl-5-methylsulfanylpent-2-ene
CID 129921448

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-methyl-4H-thiopyran?
The IUPAC name of 2-(chloromethyl)-3-methyl-4H-thiopyran (CID 90892378) is 2-(chloromethyl)-3-methyl-4H-thiopyran.
What is the SMILES notation for 2-(chloromethyl)-3-methyl-4H-thiopyran?
The canonical SMILES for 2-(chloromethyl)-3-methyl-4H-thiopyran is CC1=C(CCl)SC=CC1.
What is the InChIKey of 2-(chloromethyl)-3-methyl-4H-thiopyran?
The InChIKey is YOKRLWHOBGMANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClS/c1-6-3-2-4-9-7(6)5-8/h2,4H,3,5H2,1H3.
What are the key properties of 2-(chloromethyl)-3-methyl-4H-thiopyran?
2-(chloromethyl)-3-methyl-4H-thiopyran has a molecular weight of 160.67 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-methyl-4H-thiopyran is sourced from PubChem (CID 90892378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).