S-[4-(chloromethyl)phenyl] N,N-dimethylcarbamothioate

C10H12ClNOS — CID 23109838

IUPACS-[4-(chloromethyl)phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(CCl)cc1
InChIInChI=1S/C10H12ClNOS/c1-12(2)10(13)14-9-5-3-8(7-11)4-6-9/h3-6H,7H2,1-2H3
InChIKeyVUDFIGWPCWSQHA-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.20
Rot. Bonds2

About S-[4-(chloromethyl)phenyl] N,N-dimethylcarbamothioate

S-[4-(chloromethyl)phenyl] N,N-dimethylcarbamothioate (PubChem CID 23109838) has the molecular formula C10H12ClNOS and a molecular weight of 229.73 g/mol. Its IUPAC name is S-[4-(chloromethyl)phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-(chloromethyl)phenyl] N,N-dimethylcarbamothioate
PubChem CID23109838
Molecular FormulaC10H12ClNOS
Molecular Weight229.73 g/mol
Exact Mass229.03
IUPAC NameS-[4-(chloromethyl)phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(CCl)cc1
InChIInChI=1S/C10H12ClNOS/c1-12(2)10(13)14-9-5-3-8(7-11)4-6-9/h3-6H,7H2,1-2H3
InChIKeyVUDFIGWPCWSQHA-UHFFFAOYSA-N
XLogP3.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.20
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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Frequently Asked Questions

What is the IUPAC name of S-[4-(chloromethyl)phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-(chloromethyl)phenyl] N,N-dimethylcarbamothioate (CID 23109838) is S-[4-(chloromethyl)phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-(chloromethyl)phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-(chloromethyl)phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(CCl)cc1.
What is the InChIKey of S-[4-(chloromethyl)phenyl] N,N-dimethylcarbamothioate?
The InChIKey is VUDFIGWPCWSQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNOS/c1-12(2)10(13)14-9-5-3-8(7-11)4-6-9/h3-6H,7H2,1-2H3.
What are the key properties of S-[4-(chloromethyl)phenyl] N,N-dimethylcarbamothioate?
S-[4-(chloromethyl)phenyl] N,N-dimethylcarbamothioate has a molecular weight of 229.73 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(chloromethyl)phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 23109838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).