N-[(1,1-dioxothiolan-3-yl)methyl]carbamoyl chloride

C6H10ClNO3S — CID 130221550

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]carbamoyl chloride
SMILESO=C(Cl)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C6H10ClNO3S/c7-6(9)8-3-5-1-2-12(10,11)4-5/h5H,1-4H2,(H,8,9)
InChIKeyVQXLXPCHKFJNSR-UHFFFAOYSA-N
MW211.67 g/mol
LogP0.37
Rot. Bonds2

About N-[(1,1-dioxothiolan-3-yl)methyl]carbamoyl chloride

N-[(1,1-dioxothiolan-3-yl)methyl]carbamoyl chloride (PubChem CID 130221550) has the molecular formula C6H10ClNO3S and a molecular weight of 211.67 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]carbamoyl chloride.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]carbamoyl chloride
PubChem CID130221550
Molecular FormulaC6H10ClNO3S
Molecular Weight211.67 g/mol
Exact Mass211.01
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]carbamoyl chloride
SMILESO=C(Cl)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C6H10ClNO3S/c7-6(9)8-3-5-1-2-12(10,11)4-5/h5H,1-4H2,(H,8,9)
InChIKeyVQXLXPCHKFJNSR-UHFFFAOYSA-N
XLogP0.37
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-((1,1-dioxidotetrahydrothiophen-3-yl)methyl)acetamide
CID 49725406
N-[(1,1-dioxothiolan-3-yl)methyl]formamide
CID 57038922
(1,1-Dioxothiolan-3-yl)methylurea
CID 3593643
S-butyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 43828097
S-(2-methylpropyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 43828499
S-butyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamothioate
CID 93536889
S-butyl N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]carbamothioate
CID 93536890
N-(1,1-dioxothiolan-3-yl)carbamoyl chloride
CID 117566534

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]carbamoyl chloride?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]carbamoyl chloride (CID 130221550) is N-[(1,1-dioxothiolan-3-yl)methyl]carbamoyl chloride.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]carbamoyl chloride?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]carbamoyl chloride is O=C(Cl)NCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]carbamoyl chloride?
The InChIKey is VQXLXPCHKFJNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO3S/c7-6(9)8-3-5-1-2-12(10,11)4-5/h5H,1-4H2,(H,8,9).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]carbamoyl chloride?
N-[(1,1-dioxothiolan-3-yl)methyl]carbamoyl chloride has a molecular weight of 211.67 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]carbamoyl chloride is sourced from PubChem (CID 130221550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).