chloromethyl-(3-chlorophenyl)carbamothioic S-acid

C8H7Cl2NOS — CID 163836176

IUPACchloromethyl-(3-chlorophenyl)carbamothioic S-acid
SMILESO=C(S)N(CCl)c1cccc(Cl)c1
InChIInChI=1S/C8H7Cl2NOS/c9-5-11(8(12)13)7-3-1-2-6(10)4-7/h1-4H,5H2,(H,12,13)
InChIKeyOHXXFXGKEWGLJO-UHFFFAOYSA-N
MW236.12 g/mol
LogP3.39
Rot. Bonds2

About chloromethyl-(3-chlorophenyl)carbamothioic S-acid

chloromethyl-(3-chlorophenyl)carbamothioic S-acid (PubChem CID 163836176) has the molecular formula C8H7Cl2NOS and a molecular weight of 236.12 g/mol. Its IUPAC name is chloromethyl-(3-chlorophenyl)carbamothioic S-acid.

Molecular Properties

Compound Namechloromethyl-(3-chlorophenyl)carbamothioic S-acid
PubChem CID163836176
Molecular FormulaC8H7Cl2NOS
Molecular Weight236.12 g/mol
Exact Mass234.96
IUPAC Namechloromethyl-(3-chlorophenyl)carbamothioic S-acid
SMILESO=C(S)N(CCl)c1cccc(Cl)c1
InChIInChI=1S/C8H7Cl2NOS/c9-5-11(8(12)13)7-3-1-2-6(10)4-7/h1-4H,5H2,(H,12,13)
InChIKeyOHXXFXGKEWGLJO-UHFFFAOYSA-N
XLogP3.39
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(chloromethyl)-N-(3-chlorophenyl)carbamoyl chloride
CID 21314741
S-ethyl N-(chloromethyl)-N-(3-chlorophenyl)carbamothioate
CID 154155907
4-chlorobut-2-enyl-(3-chlorophenyl)carbamic acid
CID 70519545
N-(3-chlorophenyl)-N-propylacetamide
CID 174491562
3-bromopropyl-(3-chlorophenyl)carbamic acid
CID 57372411
1,3-dichlorobenzene;sulfanol
CID 174381890
N-(3-bromo-2-oxopropyl)-N-(3-chlorophenyl)acetamide
CID 104700865
2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid
CID 54897844
2-chloro-N-(3-chlorophenyl)-N-(furan-2-ylmethyl)acetamide
CID 39384213
2-(N-(3-amino-2,2,3-trimethylbutanoyl)-3-chloroanilino)acetic acid
CID 65269873
2-(3-chloro-N-(2-phenylacetyl)anilino)acetic acid
CID 28765730
N-(3-chlorophenyl)-N-hydroxyacetamide
CID 13158205

Frequently Asked Questions

What is the IUPAC name of chloromethyl-(3-chlorophenyl)carbamothioic S-acid?
The IUPAC name of chloromethyl-(3-chlorophenyl)carbamothioic S-acid (CID 163836176) is chloromethyl-(3-chlorophenyl)carbamothioic S-acid.
What is the SMILES notation for chloromethyl-(3-chlorophenyl)carbamothioic S-acid?
The canonical SMILES for chloromethyl-(3-chlorophenyl)carbamothioic S-acid is O=C(S)N(CCl)c1cccc(Cl)c1.
What is the InChIKey of chloromethyl-(3-chlorophenyl)carbamothioic S-acid?
The InChIKey is OHXXFXGKEWGLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NOS/c9-5-11(8(12)13)7-3-1-2-6(10)4-7/h1-4H,5H2,(H,12,13).
What are the key properties of chloromethyl-(3-chlorophenyl)carbamothioic S-acid?
chloromethyl-(3-chlorophenyl)carbamothioic S-acid has a molecular weight of 236.12 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl-(3-chlorophenyl)carbamothioic S-acid is sourced from PubChem (CID 163836176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).