CID 173003493

C4H11N2O3S2- — CID 173003493

IUPAC—
SMILESN[C@@H](CCS)C(=O)O.[H]N=[SH-]=O
InChIInChI=1S/C4H9NO2S.H2NOS/c5-3(1-2-8)4(6)7;1-3-2/h3,8H,1-2,5H2,(H,6,7);1,3H/q;-1/t3-;/m0./s1
InChIKeyQDGWIYVYDRLYHV-DFWYDOINSA-N
MW199.28 g/mol
LogP-0.37
Rot. Bonds3

About CID 173003493

CID 173003493 (PubChem CID 173003493) has the molecular formula C4H11N2O3S2- and a molecular weight of 199.28 g/mol.

Molecular Properties

Compound NameCID 173003493
PubChem CID173003493
Molecular FormulaC4H11N2O3S2-
Molecular Weight199.28 g/mol
Exact Mass199.02
IUPAC Name—
SMILESN[C@@H](CCS)C(=O)O.[H]N=[SH-]=O
InChIInChI=1S/C4H9NO2S.H2NOS/c5-3(1-2-8)4(6)7;1-3-2/h3,8H,1-2,5H2,(H,6,7);1,3H/q;-1/t3-;/m0./s1
InChIKeyQDGWIYVYDRLYHV-DFWYDOINSA-N
XLogP-0.37
TPSA104.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-4-sulfanylbutanoic acid
CID 87178469
2-amino-4-sulfanylbutanoic acid
CID 778
(2S)-2-aminopropanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
CID 87099321
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid
CID 88879582
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
CID 131699260
2-amino-7-sulfanylheptanoic acid
CID 56957911
(2S)-2-amino-4-sulfanylbutanoic acid;2-hydroxybenzoic acid
CID 158324886
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
2-amino-3-sulfanylpropanoic acid
CID 21459566
2,6-diaminoheptanedioic acid
CID 865

Frequently Asked Questions

What is the IUPAC name of CID 173003493?
The IUPAC name of CID 173003493 (CID 173003493) is not available.
What is the SMILES notation for CID 173003493?
The canonical SMILES for CID 173003493 is N[C@@H](CCS)C(=O)O.[H]N=[SH-]=O.
What is the InChIKey of CID 173003493?
The InChIKey is QDGWIYVYDRLYHV-DFWYDOINSA-N. The full InChI is InChI=1S/C4H9NO2S.H2NOS/c5-3(1-2-8)4(6)7;1-3-2/h3,8H,1-2,5H2,(H,6,7);1,3H/q;-1/t3-;/m0./s1.
What are the key properties of CID 173003493?
CID 173003493 has a molecular weight of 199.28 g/mol, XLogP of -0.37, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173003493 is sourced from PubChem (CID 173003493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).