dodecylsulfanylcarbamic acid

C13H27NO2S — CID 88625409

IUPACdodecylsulfanylcarbamic acid
SMILESCCCCCCCCCCCCSNC(=O)O
InChIInChI=1S/C13H27NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-17-14-13(15)16/h14H,2-12H2,1H3,(H,15,16)
InChIKeyQWKWTFDDFYOABU-UHFFFAOYSA-N
MW261.43 g/mol
LogP4.82
Rot. Bonds12

About dodecylsulfanylcarbamic acid

dodecylsulfanylcarbamic acid (PubChem CID 88625409) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is dodecylsulfanylcarbamic acid.

Molecular Properties

Compound Namedodecylsulfanylcarbamic acid
PubChem CID88625409
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Namedodecylsulfanylcarbamic acid
SMILESCCCCCCCCCCCCSNC(=O)O
InChIInChI=1S/C13H27NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-17-14-13(15)16/h14H,2-12H2,1H3,(H,15,16)
InChIKeyQWKWTFDDFYOABU-UHFFFAOYSA-N
XLogP4.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

undecylsulfanylformic acid
CID 140960974
N-pentylsulfanylhydroxylamine
CID 88662679
N-heptylsulfanylethanamine
CID 167262676
N-undecylsulfanylethanamine
CID 21248622
3-oxo-3-tetradecylsulfanyloxypropanoic acid
CID 139775298
N,N'-bis(octadecyldisulfanyl)oxamide
CID 19891863
N-cyclobutyl-2-(decylsulfanylamino)-2-sulfanylideneacetamide
CID 88757015
1-octylsulfanyldecylcarbamic acid
CID 18968626
icosane;oxalic acid
CID 175691290
acetic acid;decane
CID 172853582
acetic acid;nonane
CID 174272180
N-pentylsulfanyl-2-(trifluoromethyl)heptanamide
CID 174529612

Frequently Asked Questions

What is the IUPAC name of dodecylsulfanylcarbamic acid?
The IUPAC name of dodecylsulfanylcarbamic acid (CID 88625409) is dodecylsulfanylcarbamic acid.
What is the SMILES notation for dodecylsulfanylcarbamic acid?
The canonical SMILES for dodecylsulfanylcarbamic acid is CCCCCCCCCCCCSNC(=O)O.
What is the InChIKey of dodecylsulfanylcarbamic acid?
The InChIKey is QWKWTFDDFYOABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-17-14-13(15)16/h14H,2-12H2,1H3,(H,15,16).
What are the key properties of dodecylsulfanylcarbamic acid?
dodecylsulfanylcarbamic acid has a molecular weight of 261.43 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecylsulfanylcarbamic acid is sourced from PubChem (CID 88625409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).