S-chloro 3-chlorobenzenecarbothioate

C7H4Cl2OS — CID 13107760

IUPACS-chloro 3-chlorobenzenecarbothioate
SMILESO=C(SCl)c1cccc(Cl)c1
InChIInChI=1S/C7H4Cl2OS/c8-6-3-1-2-5(4-6)7(10)11-9/h1-4H
InChIKeyQDQFMTXZGDNYTM-UHFFFAOYSA-N
MW207.08 g/mol
LogP3.37
Rot. Bonds1

About S-chloro 3-chlorobenzenecarbothioate

S-chloro 3-chlorobenzenecarbothioate (PubChem CID 13107760) has the molecular formula C7H4Cl2OS and a molecular weight of 207.08 g/mol. Its IUPAC name is S-chloro 3-chlorobenzenecarbothioate.

Molecular Properties

Compound NameS-chloro 3-chlorobenzenecarbothioate
PubChem CID13107760
Molecular FormulaC7H4Cl2OS
Molecular Weight207.08 g/mol
Exact Mass205.94
IUPAC NameS-chloro 3-chlorobenzenecarbothioate
SMILESO=C(SCl)c1cccc(Cl)c1
InChIInChI=1S/C7H4Cl2OS/c8-6-3-1-2-5(4-6)7(10)11-9/h1-4H
InChIKeyQDQFMTXZGDNYTM-UHFFFAOYSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.08
LogP ≤ 53.37
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

tetrakis(3-chlorobenzoic acid);bis(rhodium)
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benzoic acid;3-chlorobenzoic acid
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iodo 3-chlorobenzoate
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2-chloro-1-(3-chlorophenyl)prop-2-en-1-one
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azane;3-chlorobenzenecarboperoxoic acid
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CID 10243768
benzoyl 3-chlorobenzenecarboperoxoate
CID 174735202
CID 24798848
CID 24798848
2-(3-chlorophenyl)-2-oxoethanesulfonic acid
CID 115040558
(3-aminophenyl)-(3-chlorophenyl)methanone
CID 82115907
chloro 3-chlorobenzenecarboperoxoate
CID 87849518

Frequently Asked Questions

What is the IUPAC name of S-chloro 3-chlorobenzenecarbothioate?
The IUPAC name of S-chloro 3-chlorobenzenecarbothioate (CID 13107760) is S-chloro 3-chlorobenzenecarbothioate.
What is the SMILES notation for S-chloro 3-chlorobenzenecarbothioate?
The canonical SMILES for S-chloro 3-chlorobenzenecarbothioate is O=C(SCl)c1cccc(Cl)c1.
What is the InChIKey of S-chloro 3-chlorobenzenecarbothioate?
The InChIKey is QDQFMTXZGDNYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2OS/c8-6-3-1-2-5(4-6)7(10)11-9/h1-4H.
What are the key properties of S-chloro 3-chlorobenzenecarbothioate?
S-chloro 3-chlorobenzenecarbothioate has a molecular weight of 207.08 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-chloro 3-chlorobenzenecarbothioate is sourced from PubChem (CID 13107760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).