4-(chloromethyl)benzenecarbothioic S-acid

C8H7ClOS — CID 23063088

IUPAC4-(chloromethyl)benzenecarbothioic S-acid
SMILESO=C(S)c1ccc(CCl)cc1
InChIInChI=1S/C8H7ClOS/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
InChIKeyLAIWVZXFQCJDDN-UHFFFAOYSA-N
MW186.66 g/mol
LogP2.50
Rot. Bonds2

About 4-(chloromethyl)benzenecarbothioic S-acid

4-(chloromethyl)benzenecarbothioic S-acid (PubChem CID 23063088) has the molecular formula C8H7ClOS and a molecular weight of 186.66 g/mol. Its IUPAC name is 4-(chloromethyl)benzenecarbothioic S-acid.

Molecular Properties

Compound Name4-(chloromethyl)benzenecarbothioic S-acid
PubChem CID23063088
Molecular FormulaC8H7ClOS
Molecular Weight186.66 g/mol
Exact Mass185.99
IUPAC Name4-(chloromethyl)benzenecarbothioic S-acid
SMILESO=C(S)c1ccc(CCl)cc1
InChIInChI=1S/C8H7ClOS/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
InChIKeyLAIWVZXFQCJDDN-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.66
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(chloromethyl)benzoyl]phenyl]-[4-(chloromethyl)phenyl]methanone
CID 71442703
CID 70258691
CID 70258691
4-(aminomethyl)benzenecarbothioic S-acid
CID 86120927
[4-(chloromethyl)phenyl]-(4-fluorophenyl)methanone
CID 18779900
2-[4-(chloromethyl)phenyl]-2-oxoacetic acid
CID 3082706
4-carbonochloridoylbenzenecarbothioic S-acid
CID 11112864
[4-(chloromethyl)phenyl]-(4-methylphenyl)methanone
CID 22000974
1-(1-chloroethenyl)-4-(chloromethyl)benzene
CID 58564593
4-(chloromethyl)-N',N'-dimethylbenzohydrazide
CID 83011386
ethanol;methyl 4-(chloromethyl)benzoate
CID 175390968
4-(chloromethyl)-N,N-di(propan-2-yl)benzamide
CID 98000579
6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate
CID 102078601

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)benzenecarbothioic S-acid?
The IUPAC name of 4-(chloromethyl)benzenecarbothioic S-acid (CID 23063088) is 4-(chloromethyl)benzenecarbothioic S-acid.
What is the SMILES notation for 4-(chloromethyl)benzenecarbothioic S-acid?
The canonical SMILES for 4-(chloromethyl)benzenecarbothioic S-acid is O=C(S)c1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)benzenecarbothioic S-acid?
The InChIKey is LAIWVZXFQCJDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClOS/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11).
What are the key properties of 4-(chloromethyl)benzenecarbothioic S-acid?
4-(chloromethyl)benzenecarbothioic S-acid has a molecular weight of 186.66 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)benzenecarbothioic S-acid is sourced from PubChem (CID 23063088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).