N-chlorosulfonylcarbamothioate

CHClNO3S2- — CID 19796827

IUPACN-chlorosulfonylcarbamothioate
SMILESO=C([S-])NS(=O)(=O)Cl
InChIInChI=1S/CH2ClNO3S2/c2-8(5,6)3-1(4)7/h(H2,3,4,7)/p-1
InChIKeyVBSCJYVGENJQJG-UHFFFAOYSA-M
MW174.61 g/mol
LogP-0.27
Rot. Bonds1

About N-chlorosulfonylcarbamothioate

N-chlorosulfonylcarbamothioate (PubChem CID 19796827) has the molecular formula CHClNO3S2- and a molecular weight of 174.61 g/mol. Its IUPAC name is N-chlorosulfonylcarbamothioate.

Molecular Properties

Compound NameN-chlorosulfonylcarbamothioate
PubChem CID19796827
Molecular FormulaCHClNO3S2-
Molecular Weight174.61 g/mol
Exact Mass173.91
IUPAC NameN-chlorosulfonylcarbamothioate
SMILESO=C([S-])NS(=O)(=O)Cl
InChIInChI=1S/CH2ClNO3S2/c2-8(5,6)3-1(4)7/h(H2,3,4,7)/p-1
InChIKeyVBSCJYVGENJQJG-UHFFFAOYSA-M
XLogP-0.27
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.61
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-chlorosulfonylcarbamothioate?
The IUPAC name of N-chlorosulfonylcarbamothioate (CID 19796827) is N-chlorosulfonylcarbamothioate.
What is the SMILES notation for N-chlorosulfonylcarbamothioate?
The canonical SMILES for N-chlorosulfonylcarbamothioate is O=C([S-])NS(=O)(=O)Cl.
What is the InChIKey of N-chlorosulfonylcarbamothioate?
The InChIKey is VBSCJYVGENJQJG-UHFFFAOYSA-M. The full InChI is InChI=1S/CH2ClNO3S2/c2-8(5,6)3-1(4)7/h(H2,3,4,7)/p-1.
What are the key properties of N-chlorosulfonylcarbamothioate?
N-chlorosulfonylcarbamothioate has a molecular weight of 174.61 g/mol, XLogP of -0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-chlorosulfonylcarbamothioate is sourced from PubChem (CID 19796827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).