2-amino-3-sulfanylpropanoic acid;propane-1-thiol

C6H15NO2S2 — CID 89239832

IUPAC2-amino-3-sulfanylpropanoic acid;propane-1-thiol
SMILESCCCS.NC(CS)C(=O)O
InChIInChI=1S/C3H7NO2S.C3H8S/c4-2(1-7)3(5)6;1-2-3-4/h2,7H,1,4H2,(H,5,6);4H,2-3H2,1H3
InChIKeyGDDYWUCDVYVBCX-UHFFFAOYSA-N
MW197.32 g/mol
LogP0.65
Rot. Bonds3

About 2-amino-3-sulfanylpropanoic acid;propane-1-thiol

2-amino-3-sulfanylpropanoic acid;propane-1-thiol (PubChem CID 89239832) has the molecular formula C6H15NO2S2 and a molecular weight of 197.32 g/mol. Its IUPAC name is 2-amino-3-sulfanylpropanoic acid;propane-1-thiol.

Molecular Properties

Compound Name2-amino-3-sulfanylpropanoic acid;propane-1-thiol
PubChem CID89239832
Molecular FormulaC6H15NO2S2
Molecular Weight197.32 g/mol
Exact Mass197.05
IUPAC Name2-amino-3-sulfanylpropanoic acid;propane-1-thiol
SMILESCCCS.NC(CS)C(=O)O
InChIInChI=1S/C3H7NO2S.C3H8S/c4-2(1-7)3(5)6;1-2-3-4/h2,7H,1,4H2,(H,5,6);4H,2-3H2,1H3
InChIKeyGDDYWUCDVYVBCX-UHFFFAOYSA-N
XLogP0.65
TPSA63.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
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2-amino-3-sulfanylpropanoic acid
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CID 87623250
(2R)-2-amino-3-sulfanylpropanoic acid;iron
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2-amino-3-sulfanylpropanoic acid;hydrofluoride
CID 174867150
2-amino-3-sulfanylpropanoic acid;molecular oxygen
CID 141222911
2-amino-3-sulfanylpropanoic acid chloride
CID 22609099
zinc;(2R)-2-amino-3-sulfanylpropanoic acid;oxygen(2-)
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sodium;2-amino-3-sulfanylpropanoic acid;hydride
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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-sulfanylpropanoic acid;propane-1-thiol?
The IUPAC name of 2-amino-3-sulfanylpropanoic acid;propane-1-thiol (CID 89239832) is 2-amino-3-sulfanylpropanoic acid;propane-1-thiol.
What is the SMILES notation for 2-amino-3-sulfanylpropanoic acid;propane-1-thiol?
The canonical SMILES for 2-amino-3-sulfanylpropanoic acid;propane-1-thiol is CCCS.NC(CS)C(=O)O.
What is the InChIKey of 2-amino-3-sulfanylpropanoic acid;propane-1-thiol?
The InChIKey is GDDYWUCDVYVBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2S.C3H8S/c4-2(1-7)3(5)6;1-2-3-4/h2,7H,1,4H2,(H,5,6);4H,2-3H2,1H3.
What are the key properties of 2-amino-3-sulfanylpropanoic acid;propane-1-thiol?
2-amino-3-sulfanylpropanoic acid;propane-1-thiol has a molecular weight of 197.32 g/mol, XLogP of 0.65, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-sulfanylpropanoic acid;propane-1-thiol is sourced from PubChem (CID 89239832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).