sulfanylmethyl N-carbonochloridoyl-N-propylcarbamate

C6H10ClNO3S — CID 88834334

IUPACsulfanylmethyl N-carbonochloridoyl-N-propylcarbamate
SMILESCCCN(C(=O)Cl)C(=O)OCS
InChIInChI=1S/C6H10ClNO3S/c1-2-3-8(5(7)9)6(10)11-4-12/h12H,2-4H2,1H3
InChIKeyYYMCITPVWYFOHW-UHFFFAOYSA-N
MW211.67 g/mol
LogP2.08
Rot. Bonds3

About sulfanylmethyl N-carbonochloridoyl-N-propylcarbamate

sulfanylmethyl N-carbonochloridoyl-N-propylcarbamate (PubChem CID 88834334) has the molecular formula C6H10ClNO3S and a molecular weight of 211.67 g/mol. Its IUPAC name is sulfanylmethyl N-carbonochloridoyl-N-propylcarbamate.

Molecular Properties

Compound Namesulfanylmethyl N-carbonochloridoyl-N-propylcarbamate
PubChem CID88834334
Molecular FormulaC6H10ClNO3S
Molecular Weight211.67 g/mol
Exact Mass211.01
IUPAC Namesulfanylmethyl N-carbonochloridoyl-N-propylcarbamate
SMILESCCCN(C(=O)Cl)C(=O)OCS
InChIInChI=1S/C6H10ClNO3S/c1-2-3-8(5(7)9)6(10)11-4-12/h12H,2-4H2,1H3
InChIKeyYYMCITPVWYFOHW-UHFFFAOYSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(1-chloroprop-1-enyl)-N-propylcarbamoyl chloride
CID 154207225
amino N-amino-N-propylcarbamate
CID 57295452
(1Z)-N-[carbonochloridoyl(propyl)carbamoyl]-2,3,3-trichloroprop-2-enimidoyl chloride
CID 11099888
methyl 2-[amino(propyl)amino]acetate
CID 123689793
propanoyl(propyl)carbamothioic S-acid
CID 144693567
2-(dipropylamino)-2-oxoacetyl chloride
CID 131861907
chloromethyl N-(methylamino)-N-propylcarbamate
CID 21361212
amino N-[2-[carbonochloridoyl(methyl)amino]ethyl]-N-methylcarbamate
CID 172759167
ethyl 2-[carbonochloridoyl(methyl)amino]propanoate
CID 134323297
N-propylbutanehydrazide
CID 165487733
N,N-dibutylcarbamoyl chloride;hydrochloride
CID 141018315
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517

Frequently Asked Questions

What is the IUPAC name of sulfanylmethyl N-carbonochloridoyl-N-propylcarbamate?
The IUPAC name of sulfanylmethyl N-carbonochloridoyl-N-propylcarbamate (CID 88834334) is sulfanylmethyl N-carbonochloridoyl-N-propylcarbamate.
What is the SMILES notation for sulfanylmethyl N-carbonochloridoyl-N-propylcarbamate?
The canonical SMILES for sulfanylmethyl N-carbonochloridoyl-N-propylcarbamate is CCCN(C(=O)Cl)C(=O)OCS.
What is the InChIKey of sulfanylmethyl N-carbonochloridoyl-N-propylcarbamate?
The InChIKey is YYMCITPVWYFOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO3S/c1-2-3-8(5(7)9)6(10)11-4-12/h12H,2-4H2,1H3.
What are the key properties of sulfanylmethyl N-carbonochloridoyl-N-propylcarbamate?
sulfanylmethyl N-carbonochloridoyl-N-propylcarbamate has a molecular weight of 211.67 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanylmethyl N-carbonochloridoyl-N-propylcarbamate is sourced from PubChem (CID 88834334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).