(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamic acid

C6H13NO3S — CID 89486760

IUPAC(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamic acid
SMILESCSCCC(CO)NC(=O)O
InChIInChI=1S/C6H13NO3S/c1-11-3-2-5(4-8)7-6(9)10/h5,7-8H,2-4H2,1H3,(H,9,10)
InChIKeyNVKIOJSRKLGQOZ-UHFFFAOYSA-N
MW179.24 g/mol
LogP0.37
Rot. Bonds5

About (1-hydroxy-4-methylsulfanylbutan-2-yl)carbamic acid

(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamic acid (PubChem CID 89486760) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is (1-hydroxy-4-methylsulfanylbutan-2-yl)carbamic acid.

Molecular Properties

Compound Name(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamic acid
PubChem CID89486760
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamic acid
SMILESCSCCC(CO)NC(=O)O
InChIInChI=1S/C6H13NO3S/c1-11-3-2-5(4-8)7-6(9)10/h5,7-8H,2-4H2,1H3,(H,9,10)
InChIKeyNVKIOJSRKLGQOZ-UHFFFAOYSA-N
XLogP0.37
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-hydroxy-3-methylsulfanylpropan-2-yl]carbamic acid
CID 87852620
1-methylsulfanylheptan-3-ylcarbamic acid
CID 155346909
(2S)-2-amino-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide
CID 12800380
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 99577531
[(2R)-5-(dimethylamino)-1-hydroxy-5-oxopentan-2-yl]carbamic acid
CID 87852629
2-(1-adamantyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide
CID 46986938
N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-methoxy-6-methylbenzamide
CID 131917983
N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 110205470
3-[(1-hydroxy-4-methylsulfanylbutan-2-yl)amino]-N-methylbutanamide
CID 115894341
2-(cyclopropylamino)-4-methylsulfanylbutan-1-ol
CID 61053789
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-4-methylsulfanylbutan-2-yl)carbamic acid?
The IUPAC name of (1-hydroxy-4-methylsulfanylbutan-2-yl)carbamic acid (CID 89486760) is (1-hydroxy-4-methylsulfanylbutan-2-yl)carbamic acid.
What is the SMILES notation for (1-hydroxy-4-methylsulfanylbutan-2-yl)carbamic acid?
The canonical SMILES for (1-hydroxy-4-methylsulfanylbutan-2-yl)carbamic acid is CSCCC(CO)NC(=O)O.
What is the InChIKey of (1-hydroxy-4-methylsulfanylbutan-2-yl)carbamic acid?
The InChIKey is NVKIOJSRKLGQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-11-3-2-5(4-8)7-6(9)10/h5,7-8H,2-4H2,1H3,(H,9,10).
What are the key properties of (1-hydroxy-4-methylsulfanylbutan-2-yl)carbamic acid?
(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamic acid has a molecular weight of 179.24 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-4-methylsulfanylbutan-2-yl)carbamic acid is sourced from PubChem (CID 89486760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).