(4-chlorophenyl)methyl N-methylcarbamodithioate

C9H10ClNS2 — CID 3847647

IUPAC(4-chlorophenyl)methyl N-methylcarbamodithioate
SMILESCNC(=S)SCc1ccc(Cl)cc1
InChIInChI=1S/C9H10ClNS2/c1-11-9(12)13-6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3,(H,11,12)
InChIKeyDGXJMALXKRZQBO-UHFFFAOYSA-N
MW231.77 g/mol
LogP3.08
Rot. Bonds2

About (4-chlorophenyl)methyl N-methylcarbamodithioate

(4-chlorophenyl)methyl N-methylcarbamodithioate (PubChem CID 3847647) has the molecular formula C9H10ClNS2 and a molecular weight of 231.77 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-methylcarbamodithioate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-methylcarbamodithioate
PubChem CID3847647
Molecular FormulaC9H10ClNS2
Molecular Weight231.77 g/mol
Exact Mass230.99
IUPAC Name(4-chlorophenyl)methyl N-methylcarbamodithioate
SMILESCNC(=S)SCc1ccc(Cl)cc1
InChIInChI=1S/C9H10ClNS2/c1-11-9(12)13-6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3,(H,11,12)
InChIKeyDGXJMALXKRZQBO-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
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 (4-chlorophenyl)methyl N-methylcarbamodithioate?
The IUPAC name of (4-chlorophenyl)methyl N-methylcarbamodithioate (CID 3847647) is (4-chlorophenyl)methyl N-methylcarbamodithioate.
What is the SMILES notation for (4-chlorophenyl)methyl N-methylcarbamodithioate?
The canonical SMILES for (4-chlorophenyl)methyl N-methylcarbamodithioate is CNC(=S)SCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N-methylcarbamodithioate?
The InChIKey is DGXJMALXKRZQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNS2/c1-11-9(12)13-6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3,(H,11,12).
What are the key properties of (4-chlorophenyl)methyl N-methylcarbamodithioate?
(4-chlorophenyl)methyl N-methylcarbamodithioate has a molecular weight of 231.77 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-methylcarbamodithioate is sourced from PubChem (CID 3847647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).