(1,3-dihydroxy-4-methylsulfanylbutan-2-yl)carbamic acid

C6H13NO4S — CID 87652087

IUPAC(1,3-dihydroxy-4-methylsulfanylbutan-2-yl)carbamic acid
SMILESCSCC(O)C(CO)NC(=O)O
InChIInChI=1S/C6H13NO4S/c1-12-3-5(9)4(2-8)7-6(10)11/h4-5,7-9H,2-3H2,1H3,(H,10,11)
InChIKeyYZAUNWBKSASSCF-UHFFFAOYSA-N
MW195.24 g/mol
LogP-0.66
Rot. Bonds5

About (1,3-dihydroxy-4-methylsulfanylbutan-2-yl)carbamic acid

(1,3-dihydroxy-4-methylsulfanylbutan-2-yl)carbamic acid (PubChem CID 87652087) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is (1,3-dihydroxy-4-methylsulfanylbutan-2-yl)carbamic acid.

Molecular Properties

Compound Name(1,3-dihydroxy-4-methylsulfanylbutan-2-yl)carbamic acid
PubChem CID87652087
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Name(1,3-dihydroxy-4-methylsulfanylbutan-2-yl)carbamic acid
SMILESCSCC(O)C(CO)NC(=O)O
InChIInChI=1S/C6H13NO4S/c1-12-3-5(9)4(2-8)7-6(10)11/h4-5,7-9H,2-3H2,1H3,(H,10,11)
InChIKeyYZAUNWBKSASSCF-UHFFFAOYSA-N
XLogP-0.66
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,3-dihydroxy-4-methylsulfanylbutan-2-yl)carbamic acid?
The IUPAC name of (1,3-dihydroxy-4-methylsulfanylbutan-2-yl)carbamic acid (CID 87652087) is (1,3-dihydroxy-4-methylsulfanylbutan-2-yl)carbamic acid.
What is the SMILES notation for (1,3-dihydroxy-4-methylsulfanylbutan-2-yl)carbamic acid?
The canonical SMILES for (1,3-dihydroxy-4-methylsulfanylbutan-2-yl)carbamic acid is CSCC(O)C(CO)NC(=O)O.
What is the InChIKey of (1,3-dihydroxy-4-methylsulfanylbutan-2-yl)carbamic acid?
The InChIKey is YZAUNWBKSASSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S/c1-12-3-5(9)4(2-8)7-6(10)11/h4-5,7-9H,2-3H2,1H3,(H,10,11).
What are the key properties of (1,3-dihydroxy-4-methylsulfanylbutan-2-yl)carbamic acid?
(1,3-dihydroxy-4-methylsulfanylbutan-2-yl)carbamic acid has a molecular weight of 195.24 g/mol, XLogP of -0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dihydroxy-4-methylsulfanylbutan-2-yl)carbamic acid is sourced from PubChem (CID 87652087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).