(2S)-2-amino-3-methyl-3-sulfanylbutan-1-ol

C5H13NOS — CID 55285045

IUPAC(2S)-2-amino-3-methyl-3-sulfanylbutan-1-ol
SMILESCC(C)(S)[C@@H](N)CO
InChIInChI=1S/C5H13NOS/c1-5(2,8)4(6)3-7/h4,7-8H,3,6H2,1-2H3/t4-/m0/s1
InChIKeyROEQETPKOFCRQH-BYPYZUCNSA-N
MW135.23 g/mol
LogP0.01
Rot. Bonds2

About (2S)-2-amino-3-methyl-3-sulfanylbutan-1-ol

(2S)-2-amino-3-methyl-3-sulfanylbutan-1-ol (PubChem CID 55285045) has the molecular formula C5H13NOS and a molecular weight of 135.23 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-sulfanylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-sulfanylbutan-1-ol
PubChem CID55285045
Molecular FormulaC5H13NOS
Molecular Weight135.23 g/mol
Exact Mass135.07
IUPAC Name(2S)-2-amino-3-methyl-3-sulfanylbutan-1-ol
SMILESCC(C)(S)[C@@H](N)CO
InChIInChI=1S/C5H13NOS/c1-5(2,8)4(6)3-7/h4,7-8H,3,6H2,1-2H3/t4-/m0/s1
InChIKeyROEQETPKOFCRQH-BYPYZUCNSA-N
XLogP0.01
TPSA46.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.23
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-methylbutane-1,3-diol
CID 15780959
(3S)-3-amino-4-hydroperoxy-2-methylbutane-2-thiol
CID 88932011
2-amino-3,3-difluorobutan-1-ol;ethane
CID 170584930
(1R)-1-amino-2-methyl-2-sulfanylpropan-1-ol
CID 89174988
2-aminopropane-1,1,1,3-tetrol
CID 150672283
(2R,3R)-2-amino-3-methylpent-4-yne-1,3-diol
CID 55290183
(2S)-2-amino-5,5-dimethylhex-3-yn-1-ol
CID 58790036
(2S)-2-amino-3-methyloctadecane-1,3-diol
CID 11370484
2-amino-2-[(2-methylpropan-2-yl)oxy]ethanol
CID 87381606
3-amino-4-methylpentane-1,4-diol
CID 58522169
2,2-dimethylpropane;2-methylpropan-1-ol
CID 158369394
3-aminobutane-2,2-dithiol
CID 145385603

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-sulfanylbutan-1-ol?
The IUPAC name of (2S)-2-amino-3-methyl-3-sulfanylbutan-1-ol (CID 55285045) is (2S)-2-amino-3-methyl-3-sulfanylbutan-1-ol.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-sulfanylbutan-1-ol?
The canonical SMILES for (2S)-2-amino-3-methyl-3-sulfanylbutan-1-ol is CC(C)(S)[C@@H](N)CO.
What is the InChIKey of (2S)-2-amino-3-methyl-3-sulfanylbutan-1-ol?
The InChIKey is ROEQETPKOFCRQH-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H13NOS/c1-5(2,8)4(6)3-7/h4,7-8H,3,6H2,1-2H3/t4-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-sulfanylbutan-1-ol?
(2S)-2-amino-3-methyl-3-sulfanylbutan-1-ol has a molecular weight of 135.23 g/mol, XLogP of 0.01, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-3-sulfanylbutan-1-ol is sourced from PubChem (CID 55285045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).