2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid

C6H12O4S2 — CID 173461199

IUPAC2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid
SMILESO=C(O)CSC(O)(O)CCCS
InChIInChI=1S/C6H12O4S2/c7-5(8)4-12-6(9,10)2-1-3-11/h9-11H,1-4H2,(H,7,8)
InChIKeyALAUUVLDHSKYON-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.15
Rot. Bonds6

About 2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid

2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid (PubChem CID 173461199) has the molecular formula C6H12O4S2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid
PubChem CID173461199
Molecular FormulaC6H12O4S2
Molecular Weight212.29 g/mol
Exact Mass212.02
IUPAC Name2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid
SMILESO=C(O)CSC(O)(O)CCCS
InChIInChI=1S/C6H12O4S2/c7-5(8)4-12-6(9,10)2-1-3-11/h9-11H,1-4H2,(H,7,8)
InChIKeyALAUUVLDHSKYON-UHFFFAOYSA-N
XLogP0.15
TPSA77.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid?
The IUPAC name of 2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid (CID 173461199) is 2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid.
What is the SMILES notation for 2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid?
The canonical SMILES for 2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid is O=C(O)CSC(O)(O)CCCS.
What is the InChIKey of 2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid?
The InChIKey is ALAUUVLDHSKYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S2/c7-5(8)4-12-6(9,10)2-1-3-11/h9-11H,1-4H2,(H,7,8).
What are the key properties of 2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid?
2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid has a molecular weight of 212.29 g/mol, XLogP of 0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid is sourced from PubChem (CID 173461199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).