3-chloro-2-methylbenzenecarbodithioic acid

C8H7ClS2 — CID 175285856

IUPAC3-chloro-2-methylbenzenecarbodithioic acid
SMILESCc1c(Cl)cccc1C(=S)S
InChIInChI=1S/C8H7ClS2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)
InChIKeyRPJOHPNOYLYOGW-UHFFFAOYSA-N
MW202.73 g/mol
LogP3.25
Rot. Bonds1

About 3-chloro-2-methylbenzenecarbodithioic acid

3-chloro-2-methylbenzenecarbodithioic acid (PubChem CID 175285856) has the molecular formula C8H7ClS2 and a molecular weight of 202.73 g/mol. Its IUPAC name is 3-chloro-2-methylbenzenecarbodithioic acid.

Molecular Properties

Compound Name3-chloro-2-methylbenzenecarbodithioic acid
PubChem CID175285856
Molecular FormulaC8H7ClS2
Molecular Weight202.73 g/mol
Exact Mass201.97
IUPAC Name3-chloro-2-methylbenzenecarbodithioic acid
SMILESCc1c(Cl)cccc1C(=S)S
InChIInChI=1S/C8H7ClS2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)
InChIKeyRPJOHPNOYLYOGW-UHFFFAOYSA-N
XLogP3.25
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.73
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-2-methylphenyl)-(3,5-dichlorophenyl)methanone
CID 146005790
(Z)-1-(3-chloro-2-methylphenyl)ethene-1,2-diamine
CID 144603923
(3-chloro-2-methylphenyl)-cycloheptylmethanone
CID 107101795
(Z)-1-(3-chloro-2-methylphenyl)but-2-en-1-one
CID 146568729
(3-chloro-2-methylphenyl)-(cyclopenten-1-yl)methanone
CID 107096169
2-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 29053926
(3-chloro-2-methylphenyl)-(4-methylnaphthalen-1-yl)methanone
CID 107096188
(3-bromophenyl)-(3-chloro-2-methylphenyl)methanone
CID 146005798
[(3-chloro-2-methylbenzoyl)amino]urea
CID 107100350
(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane
CID 170773608
3-chloro-N-methoxy-2-methylbenzamide
CID 107097630
(5-bromofuran-2-yl)-(3-chloro-2-methylphenyl)methanone
CID 107096201

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methylbenzenecarbodithioic acid?
The IUPAC name of 3-chloro-2-methylbenzenecarbodithioic acid (CID 175285856) is 3-chloro-2-methylbenzenecarbodithioic acid.
What is the SMILES notation for 3-chloro-2-methylbenzenecarbodithioic acid?
The canonical SMILES for 3-chloro-2-methylbenzenecarbodithioic acid is Cc1c(Cl)cccc1C(=S)S.
What is the InChIKey of 3-chloro-2-methylbenzenecarbodithioic acid?
The InChIKey is RPJOHPNOYLYOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClS2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11).
What are the key properties of 3-chloro-2-methylbenzenecarbodithioic acid?
3-chloro-2-methylbenzenecarbodithioic acid has a molecular weight of 202.73 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methylbenzenecarbodithioic acid is sourced from PubChem (CID 175285856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).