S-(dimethylamino) chloromethanethioate

C3H6ClNOS — CID 22179184

IUPACS-(dimethylamino) chloromethanethioate
SMILESCN(C)SC(=O)Cl
InChIInChI=1S/C3H6ClNOS/c1-5(2)7-3(4)6/h1-2H3
InChIKeyLBNQWPXXJFHFRA-UHFFFAOYSA-N
MW139.61 g/mol
LogP1.55
Rot. Bonds1

About S-(dimethylamino) chloromethanethioate

S-(dimethylamino) chloromethanethioate (PubChem CID 22179184) has the molecular formula C3H6ClNOS and a molecular weight of 139.61 g/mol. Its IUPAC name is S-(dimethylamino) chloromethanethioate.

Molecular Properties

Compound NameS-(dimethylamino) chloromethanethioate
PubChem CID22179184
Molecular FormulaC3H6ClNOS
Molecular Weight139.61 g/mol
Exact Mass138.99
IUPAC NameS-(dimethylamino) chloromethanethioate
SMILESCN(C)SC(=O)Cl
InChIInChI=1S/C3H6ClNOS/c1-5(2)7-3(4)6/h1-2H3
InChIKeyLBNQWPXXJFHFRA-UHFFFAOYSA-N
XLogP1.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.61
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(dimethylamino) chloromethanethioate?
The IUPAC name of S-(dimethylamino) chloromethanethioate (CID 22179184) is S-(dimethylamino) chloromethanethioate.
What is the SMILES notation for S-(dimethylamino) chloromethanethioate?
The canonical SMILES for S-(dimethylamino) chloromethanethioate is CN(C)SC(=O)Cl.
What is the InChIKey of S-(dimethylamino) chloromethanethioate?
The InChIKey is LBNQWPXXJFHFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6ClNOS/c1-5(2)7-3(4)6/h1-2H3.
What are the key properties of S-(dimethylamino) chloromethanethioate?
S-(dimethylamino) chloromethanethioate has a molecular weight of 139.61 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(dimethylamino) chloromethanethioate is sourced from PubChem (CID 22179184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).