S-ethyl N-(2-chloroethyl)-N-methylcarbamothioate

C6H12ClNOS — CID 119098702

IUPACS-ethyl N-(2-chloroethyl)-N-methylcarbamothioate
SMILESCCSC(=O)N(C)CCCl
InChIInChI=1S/C6H12ClNOS/c1-3-10-6(9)8(2)5-4-7/h3-5H2,1-2H3
InChIKeyVHLNVLPCKBNNBB-UHFFFAOYSA-N
MW181.69 g/mol
LogP2.03
Rot. Bonds3

About S-ethyl N-(2-chloroethyl)-N-methylcarbamothioate

S-ethyl N-(2-chloroethyl)-N-methylcarbamothioate (PubChem CID 119098702) has the molecular formula C6H12ClNOS and a molecular weight of 181.69 g/mol. Its IUPAC name is S-ethyl N-(2-chloroethyl)-N-methylcarbamothioate.

Molecular Properties

Compound NameS-ethyl N-(2-chloroethyl)-N-methylcarbamothioate
PubChem CID119098702
Molecular FormulaC6H12ClNOS
Molecular Weight181.69 g/mol
Exact Mass181.03
IUPAC NameS-ethyl N-(2-chloroethyl)-N-methylcarbamothioate
SMILESCCSC(=O)N(C)CCCl
InChIInChI=1S/C6H12ClNOS/c1-3-10-6(9)8(2)5-4-7/h3-5H2,1-2H3
InChIKeyVHLNVLPCKBNNBB-UHFFFAOYSA-N
XLogP2.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.69
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethyl N-(2-chloroethyl)-N-methylcarbamate
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butane;S-ethyl N,N-dipropylcarbamothioate
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2-methylpropyl N-(2-chloroethyl)-N-methylcarbamate
CID 106441648
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N-(2-chloroethyl)-N,2-dimethylpyrazole-3-carboxamide
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S-ethyl N-methyl-N-(2-methylcyclohexyl)carbamothioate
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ethyl 2-[2-chloroethyl(methyl)amino]acetate
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Frequently Asked Questions

What is the IUPAC name of S-ethyl N-(2-chloroethyl)-N-methylcarbamothioate?
The IUPAC name of S-ethyl N-(2-chloroethyl)-N-methylcarbamothioate (CID 119098702) is S-ethyl N-(2-chloroethyl)-N-methylcarbamothioate.
What is the SMILES notation for S-ethyl N-(2-chloroethyl)-N-methylcarbamothioate?
The canonical SMILES for S-ethyl N-(2-chloroethyl)-N-methylcarbamothioate is CCSC(=O)N(C)CCCl.
What is the InChIKey of S-ethyl N-(2-chloroethyl)-N-methylcarbamothioate?
The InChIKey is VHLNVLPCKBNNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNOS/c1-3-10-6(9)8(2)5-4-7/h3-5H2,1-2H3.
What are the key properties of S-ethyl N-(2-chloroethyl)-N-methylcarbamothioate?
S-ethyl N-(2-chloroethyl)-N-methylcarbamothioate has a molecular weight of 181.69 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-(2-chloroethyl)-N-methylcarbamothioate is sourced from PubChem (CID 119098702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).