ethyl N-(3-chlorophenyl)carbamodithioate

C9H10ClNS2 — CID 3032588

IUPACethyl N-(3-chlorophenyl)carbamodithioate
SMILESCCSC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C9H10ClNS2/c1-2-13-9(12)11-8-5-3-4-7(10)6-8/h3-6H,2H2,1H3,(H,11,12)
InChIKeyVKJZJFMDTGSGGW-UHFFFAOYSA-N
MW231.77 g/mol
LogP3.79
Rot. Bonds2

About ethyl N-(3-chlorophenyl)carbamodithioate

ethyl N-(3-chlorophenyl)carbamodithioate (PubChem CID 3032588) has the molecular formula C9H10ClNS2 and a molecular weight of 231.77 g/mol. Its IUPAC name is ethyl N-(3-chlorophenyl)carbamodithioate.

Molecular Properties

Compound Nameethyl N-(3-chlorophenyl)carbamodithioate
PubChem CID3032588
Molecular FormulaC9H10ClNS2
Molecular Weight231.77 g/mol
Exact Mass230.99
IUPAC Nameethyl N-(3-chlorophenyl)carbamodithioate
SMILESCCSC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C9H10ClNS2/c1-2-13-9(12)11-8-5-3-4-7(10)6-8/h3-6H,2H2,1H3,(H,11,12)
InChIKeyVKJZJFMDTGSGGW-UHFFFAOYSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-chlorophenyl)carbamodithioate?
The IUPAC name of ethyl N-(3-chlorophenyl)carbamodithioate (CID 3032588) is ethyl N-(3-chlorophenyl)carbamodithioate.
What is the SMILES notation for ethyl N-(3-chlorophenyl)carbamodithioate?
The canonical SMILES for ethyl N-(3-chlorophenyl)carbamodithioate is CCSC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of ethyl N-(3-chlorophenyl)carbamodithioate?
The InChIKey is VKJZJFMDTGSGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNS2/c1-2-13-9(12)11-8-5-3-4-7(10)6-8/h3-6H,2H2,1H3,(H,11,12).
What are the key properties of ethyl N-(3-chlorophenyl)carbamodithioate?
ethyl N-(3-chlorophenyl)carbamodithioate has a molecular weight of 231.77 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-chlorophenyl)carbamodithioate is sourced from PubChem (CID 3032588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).