1-octylsulfanyldecylcarbamic acid

C19H39NO2S — CID 18968626

IUPAC1-octylsulfanyldecylcarbamic acid
SMILESCCCCCCCCCC(NC(=O)O)SCCCCCCCC
InChIInChI=1S/C19H39NO2S/c1-3-5-7-9-11-12-14-16-18(20-19(21)22)23-17-15-13-10-8-6-4-2/h18,20H,3-17H2,1-2H3,(H,21,22)
InChIKeyMNSJBJHWGHXPBZ-UHFFFAOYSA-N
MW345.59 g/mol
LogP6.81
Rot. Bonds17

About 1-octylsulfanyldecylcarbamic acid

1-octylsulfanyldecylcarbamic acid (PubChem CID 18968626) has the molecular formula C19H39NO2S and a molecular weight of 345.59 g/mol. Its IUPAC name is 1-octylsulfanyldecylcarbamic acid.

Molecular Properties

Compound Name1-octylsulfanyldecylcarbamic acid
PubChem CID18968626
Molecular FormulaC19H39NO2S
Molecular Weight345.59 g/mol
Exact Mass345.27
IUPAC Name1-octylsulfanyldecylcarbamic acid
SMILESCCCCCCCCCC(NC(=O)O)SCCCCCCCC
InChIInChI=1S/C19H39NO2S/c1-3-5-7-9-11-12-14-16-18(20-19(21)22)23-17-15-13-10-8-6-4-2/h18,20H,3-17H2,1-2H3,(H,21,22)
InChIKeyMNSJBJHWGHXPBZ-UHFFFAOYSA-N
XLogP6.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.59
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-octylsulfanyldecyl)carbamate
CID 18968625
tetracosan-7-ylcarbamic acid
CID 174971308
1-bromooctylcarbamic acid;hydrobromide
CID 88765955
1-aminohexylcarbamic acid
CID 19696912
2-hexadecylsulfanylhexanoic acid
CID 58722589
2-dodecylsulfanylhexanoic acid
CID 89266983
dodecylsulfanylcarbamic acid
CID 88625409
2-dotriacontylsulfanylpropanoic acid
CID 175148208
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid
CID 138524490
2-hexylsulfanyldecanoyl chloride
CID 19027841
(2S)-2-decylsulfanylbutanedioic acid
CID 124527850
(1-bromo-2-methyldecyl)carbamic acid;hydrobromide
CID 88765126

Frequently Asked Questions

What is the IUPAC name of 1-octylsulfanyldecylcarbamic acid?
The IUPAC name of 1-octylsulfanyldecylcarbamic acid (CID 18968626) is 1-octylsulfanyldecylcarbamic acid.
What is the SMILES notation for 1-octylsulfanyldecylcarbamic acid?
The canonical SMILES for 1-octylsulfanyldecylcarbamic acid is CCCCCCCCCC(NC(=O)O)SCCCCCCCC.
What is the InChIKey of 1-octylsulfanyldecylcarbamic acid?
The InChIKey is MNSJBJHWGHXPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO2S/c1-3-5-7-9-11-12-14-16-18(20-19(21)22)23-17-15-13-10-8-6-4-2/h18,20H,3-17H2,1-2H3,(H,21,22).
What are the key properties of 1-octylsulfanyldecylcarbamic acid?
1-octylsulfanyldecylcarbamic acid has a molecular weight of 345.59 g/mol, XLogP of 6.81, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylsulfanyldecylcarbamic acid is sourced from PubChem (CID 18968626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).