(2S)-2-(propan-2-ylamino)-3-sulfanylpropanethioic S-acid

C6H13NOS2 — CID 88817715

IUPAC(2S)-2-(propan-2-ylamino)-3-sulfanylpropanethioic S-acid
SMILESCC(C)N[C@@H](CS)C(=O)S
InChIInChI=1S/C6H13NOS2/c1-4(2)7-5(3-9)6(8)10/h4-5,7,9H,3H2,1-2H3,(H,8,10)/t5-/m0/s1
InChIKeyBIYYHVRIEMKFER-YFKPBYRVSA-N
MW179.31 g/mol
LogP0.74
Rot. Bonds4

About (2S)-2-(propan-2-ylamino)-3-sulfanylpropanethioic S-acid

(2S)-2-(propan-2-ylamino)-3-sulfanylpropanethioic S-acid (PubChem CID 88817715) has the molecular formula C6H13NOS2 and a molecular weight of 179.31 g/mol. Its IUPAC name is (2S)-2-(propan-2-ylamino)-3-sulfanylpropanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-(propan-2-ylamino)-3-sulfanylpropanethioic S-acid
PubChem CID88817715
Molecular FormulaC6H13NOS2
Molecular Weight179.31 g/mol
Exact Mass179.04
IUPAC Name(2S)-2-(propan-2-ylamino)-3-sulfanylpropanethioic S-acid
SMILESCC(C)N[C@@H](CS)C(=O)S
InChIInChI=1S/C6H13NOS2/c1-4(2)7-5(3-9)6(8)10/h4-5,7,9H,3H2,1-2H3,(H,8,10)/t5-/m0/s1
InChIKeyBIYYHVRIEMKFER-YFKPBYRVSA-N
XLogP0.74
TPSA29.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-sulfanylpropanethioic S-acid
CID 89034608
(2S)-2-(methylphosphanylmethylamino)-3-sulfanylpropanethioic S-acid
CID 155114622
4-methyl-1-nitrososulfanyl-2-(propan-2-ylamino)pentan-3-one;4-methyl-2-(propan-2-ylamino)-1-sulfanylpentan-3-one
CID 160866076
2-(2-aminopropylamino)-3-sulfanylpropanoic acid
CID 23341045
2-(propan-2-ylamino)butanediamide
CID 66427979
(2S)-3-sulfanyl-2-(sulfoamino)propanethioic S-acid
CID 172790448
2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one
CID 134511435
N,2-dimethyl-3-sulfanylpropanamide
CID 13075016
2-methyl-3-sulfanylpropanoyl fluoride
CID 163866917
2-acetamido-N-propan-2-yl-3-sulfanylpropanamide
CID 88909683
(2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride
CID 87312397
3-(propan-2-ylamino)hexane-2,5-dione
CID 178008293

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(propan-2-ylamino)-3-sulfanylpropanethioic S-acid?
The IUPAC name of (2S)-2-(propan-2-ylamino)-3-sulfanylpropanethioic S-acid (CID 88817715) is (2S)-2-(propan-2-ylamino)-3-sulfanylpropanethioic S-acid.
What is the SMILES notation for (2S)-2-(propan-2-ylamino)-3-sulfanylpropanethioic S-acid?
The canonical SMILES for (2S)-2-(propan-2-ylamino)-3-sulfanylpropanethioic S-acid is CC(C)N[C@@H](CS)C(=O)S.
What is the InChIKey of (2S)-2-(propan-2-ylamino)-3-sulfanylpropanethioic S-acid?
The InChIKey is BIYYHVRIEMKFER-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13NOS2/c1-4(2)7-5(3-9)6(8)10/h4-5,7,9H,3H2,1-2H3,(H,8,10)/t5-/m0/s1.
What are the key properties of (2S)-2-(propan-2-ylamino)-3-sulfanylpropanethioic S-acid?
(2S)-2-(propan-2-ylamino)-3-sulfanylpropanethioic S-acid has a molecular weight of 179.31 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(propan-2-ylamino)-3-sulfanylpropanethioic S-acid is sourced from PubChem (CID 88817715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).