hexyl(sulfanyl)carbamic acid

C7H15NO2S — CID 175548234

IUPAChexyl(sulfanyl)carbamic acid
SMILESCCCCCCN(S)C(=O)O
InChIInChI=1S/C7H15NO2S/c1-2-3-4-5-6-8(11)7(9)10/h11H,2-6H2,1H3,(H,9,10)
InChIKeyQBUIGMKPDCGBMV-UHFFFAOYSA-N
MW177.27 g/mol
LogP2.39
Rot. Bonds5

About hexyl(sulfanyl)carbamic acid

hexyl(sulfanyl)carbamic acid (PubChem CID 175548234) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is hexyl(sulfanyl)carbamic acid.

Molecular Properties

Compound Namehexyl(sulfanyl)carbamic acid
PubChem CID175548234
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Namehexyl(sulfanyl)carbamic acid
SMILESCCCCCCN(S)C(=O)O
InChIInChI=1S/C7H15NO2S/c1-2-3-4-5-6-8(11)7(9)10/h11H,2-6H2,1H3,(H,9,10)
InChIKeyQBUIGMKPDCGBMV-UHFFFAOYSA-N
XLogP2.39
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-dodecyl-1-sulfanylurea
CID 57291186
hexyl(octadecyl)carbamic acid
CID 87702094
hexadecyl(methyl)carbamic acid
CID 15173799
calcium;2-[dodecyl(methyl)amino]acetic acid;hydride
CID 173195427
acetic acid;N,N-didodecyldodecan-1-amine
CID 173289762
carbonic acid;N,N-dimethyldecan-1-amine
CID 174565539
2-[hexyl(methyl)amino]acetic acid
CID 10197909
carbonic acid;N,N-dipentylpentan-1-amine
CID 157318586
CID 87839414
CID 87839414
di(undecyl)carbamothioic S-acid
CID 87619632
didodecylcarbamothioic S-acid
CID 87178989
[[carboxy(hexyl)amino]-dimethylsilyl]-hexylcarbamic acid
CID 87274885

Frequently Asked Questions

What is the IUPAC name of hexyl(sulfanyl)carbamic acid?
The IUPAC name of hexyl(sulfanyl)carbamic acid (CID 175548234) is hexyl(sulfanyl)carbamic acid.
What is the SMILES notation for hexyl(sulfanyl)carbamic acid?
The canonical SMILES for hexyl(sulfanyl)carbamic acid is CCCCCCN(S)C(=O)O.
What is the InChIKey of hexyl(sulfanyl)carbamic acid?
The InChIKey is QBUIGMKPDCGBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-2-3-4-5-6-8(11)7(9)10/h11H,2-6H2,1H3,(H,9,10).
What are the key properties of hexyl(sulfanyl)carbamic acid?
hexyl(sulfanyl)carbamic acid has a molecular weight of 177.27 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl(sulfanyl)carbamic acid is sourced from PubChem (CID 175548234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).