S-(3-chloro-2-methylphenyl) ethanethioate

C9H9ClOS — CID 91657674

IUPACS-(3-chloro-2-methylphenyl) ethanethioate
SMILESCC(=O)Sc1cccc(Cl)c1C
InChIInChI=1S/C9H9ClOS/c1-6-8(10)4-3-5-9(6)12-7(2)11/h3-5H,1-2H3
InChIKeyKGWNTBRFDAQTCY-UHFFFAOYSA-N
MW200.69 g/mol
LogP3.29
Rot. Bonds1

About S-(3-chloro-2-methylphenyl) ethanethioate

S-(3-chloro-2-methylphenyl) ethanethioate (PubChem CID 91657674) has the molecular formula C9H9ClOS and a molecular weight of 200.69 g/mol. Its IUPAC name is S-(3-chloro-2-methylphenyl) ethanethioate.

Molecular Properties

Compound NameS-(3-chloro-2-methylphenyl) ethanethioate
PubChem CID91657674
Molecular FormulaC9H9ClOS
Molecular Weight200.69 g/mol
Exact Mass200.01
IUPAC NameS-(3-chloro-2-methylphenyl) ethanethioate
SMILESCC(=O)Sc1cccc(Cl)c1C
InChIInChI=1S/C9H9ClOS/c1-6-8(10)4-3-5-9(6)12-7(2)11/h3-5H,1-2H3
InChIKeyKGWNTBRFDAQTCY-UHFFFAOYSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-2-methylphenyl)sulfanylacetate
CID 6928081
S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate
CID 122650100
3-chloro-4-(3-chloro-2-methylphenyl)butan-2-one
CID 82054505
1-(3-chloro-2-methylphenyl)-2-methylbutan-1-one
CID 107101742
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
(3-chloro-2-methylphenyl)-cycloheptylmethanone
CID 107101795
methyl 2-(3-chloro-2-methylphenyl)-2-hydroxyacetate
CID 117305843
S-[2-(2-acetamido-2-oxoethyl)phenyl] ethanethioate
CID 20540317
diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate
CID 62393511
1-chloro-1-(2-chloro-6-methylphenyl)propan-2-one
CID 131029150
3-chloro-2-methylbenzenethiol;hydrochloride;tetrahydrofluoride
CID 173469109

Frequently Asked Questions

What is the IUPAC name of S-(3-chloro-2-methylphenyl) ethanethioate?
The IUPAC name of S-(3-chloro-2-methylphenyl) ethanethioate (CID 91657674) is S-(3-chloro-2-methylphenyl) ethanethioate.
What is the SMILES notation for S-(3-chloro-2-methylphenyl) ethanethioate?
The canonical SMILES for S-(3-chloro-2-methylphenyl) ethanethioate is CC(=O)Sc1cccc(Cl)c1C.
What is the InChIKey of S-(3-chloro-2-methylphenyl) ethanethioate?
The InChIKey is KGWNTBRFDAQTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClOS/c1-6-8(10)4-3-5-9(6)12-7(2)11/h3-5H,1-2H3.
What are the key properties of S-(3-chloro-2-methylphenyl) ethanethioate?
S-(3-chloro-2-methylphenyl) ethanethioate has a molecular weight of 200.69 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-chloro-2-methylphenyl) ethanethioate is sourced from PubChem (CID 91657674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).