2,3-bis(sulfanyl)-6-sulfinohexanoic acid

C6H12O4S3 — CID 57003725

IUPAC2,3-bis(sulfanyl)-6-sulfinohexanoic acid
SMILESO=C(O)C(S)C(S)CCCS(=O)O
InChIInChI=1S/C6H12O4S3/c7-6(8)5(12)4(11)2-1-3-13(9)10/h4-5,11-12H,1-3H2,(H,7,8)(H,9,10)
InChIKeyZRKYULXGFAHPRT-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.67
Rot. Bonds6

About 2,3-bis(sulfanyl)-6-sulfinohexanoic acid

2,3-bis(sulfanyl)-6-sulfinohexanoic acid (PubChem CID 57003725) has the molecular formula C6H12O4S3 and a molecular weight of 244.36 g/mol. Its IUPAC name is 2,3-bis(sulfanyl)-6-sulfinohexanoic acid.

Molecular Properties

Compound Name2,3-bis(sulfanyl)-6-sulfinohexanoic acid
PubChem CID57003725
Molecular FormulaC6H12O4S3
Molecular Weight244.36 g/mol
Exact Mass243.99
IUPAC Name2,3-bis(sulfanyl)-6-sulfinohexanoic acid
SMILESO=C(O)C(S)C(S)CCCS(=O)O
InChIInChI=1S/C6H12O4S3/c7-6(8)5(12)4(11)2-1-3-13(9)10/h4-5,11-12H,1-3H2,(H,7,8)(H,9,10)
InChIKeyZRKYULXGFAHPRT-UHFFFAOYSA-N
XLogP0.67
TPSA74.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5-sulfinopentanoic acid
CID 174658816
4-methyloctane-1-sulfinic acid
CID 174406360
4-sulfanylbutane-1-sulfinic acid
CID 12725657
sodium 2,3-bis(sulfanyl)butanedioic acid
CID 24812346
ethane-1,2-disulfinic acid
CID 15180980
2-methyl-3-sulfinopropanoic acid
CID 2828757
(2R)-2-methyl-3-sulfinopropanoic acid
CID 7429293
4-cyanobutane-1-sulfinic acid
CID 91036742
(4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate
CID 174658815
2-amino-7-methyl-6-sulfanylnonanoic acid
CID 141416671
2-(sulfinomethyl)hexanoic acid
CID 174372022
2-amino-9-methyl-8-sulfanylundecanoic acid
CID 141416580

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(sulfanyl)-6-sulfinohexanoic acid?
The IUPAC name of 2,3-bis(sulfanyl)-6-sulfinohexanoic acid (CID 57003725) is 2,3-bis(sulfanyl)-6-sulfinohexanoic acid.
What is the SMILES notation for 2,3-bis(sulfanyl)-6-sulfinohexanoic acid?
The canonical SMILES for 2,3-bis(sulfanyl)-6-sulfinohexanoic acid is O=C(O)C(S)C(S)CCCS(=O)O.
What is the InChIKey of 2,3-bis(sulfanyl)-6-sulfinohexanoic acid?
The InChIKey is ZRKYULXGFAHPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S3/c7-6(8)5(12)4(11)2-1-3-13(9)10/h4-5,11-12H,1-3H2,(H,7,8)(H,9,10).
What are the key properties of 2,3-bis(sulfanyl)-6-sulfinohexanoic acid?
2,3-bis(sulfanyl)-6-sulfinohexanoic acid has a molecular weight of 244.36 g/mol, XLogP of 0.67, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(sulfanyl)-6-sulfinohexanoic acid is sourced from PubChem (CID 57003725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).