2,2-bis(4-sulfanylbutyl)hexanedioic acid

C14H26O4S2 — CID 20559940

IUPAC2,2-bis(4-sulfanylbutyl)hexanedioic acid
SMILESO=C(O)CCCC(CCCCS)(CCCCS)C(=O)O
InChIInChI=1S/C14H26O4S2/c15-12(16)6-5-9-14(13(17)18,7-1-3-10-19)8-2-4-11-20/h19-20H,1-11H2,(H,15,16)(H,17,18)
InChIKeySCALOEDUMRZIBT-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.51
Rot. Bonds13

About 2,2-bis(4-sulfanylbutyl)hexanedioic acid

2,2-bis(4-sulfanylbutyl)hexanedioic acid (PubChem CID 20559940) has the molecular formula C14H26O4S2 and a molecular weight of 322.49 g/mol. Its IUPAC name is 2,2-bis(4-sulfanylbutyl)hexanedioic acid.

Molecular Properties

Compound Name2,2-bis(4-sulfanylbutyl)hexanedioic acid
PubChem CID20559940
Molecular FormulaC14H26O4S2
Molecular Weight322.49 g/mol
Exact Mass322.13
IUPAC Name2,2-bis(4-sulfanylbutyl)hexanedioic acid
SMILESO=C(O)CCCC(CCCCS)(CCCCS)C(=O)O
InChIInChI=1S/C14H26O4S2/c15-12(16)6-5-9-14(13(17)18,7-1-3-10-19)8-2-4-11-20/h19-20H,1-11H2,(H,15,16)(H,17,18)
InChIKeySCALOEDUMRZIBT-UHFFFAOYSA-N
XLogP3.51
TPSA74.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(10-sulfanyldecyl)hexanedioic acid
CID 20559919
2,2-dipentylhexanedioic acid
CID 87342784
2,2-bis(3-aminopropyl)hexanedioic acid
CID 88846821
2,2-bis(2-hydroxyethyl)tridecanedioic acid
CID 87535723
33-sulfanyltritriacontanoic acid
CID 87682826
2,2-di(docosyl)nonanedioic acid
CID 88541334
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211
2,2-didecylheptanedioic acid
CID 123371306
2,2-bis(6-methylheptyl)hexanedioic acid
CID 18785345
2,2-bis(10-methylundecyl)hexanedioic acid
CID 88541306
CID 126646561
CID 126646561

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-sulfanylbutyl)hexanedioic acid?
The IUPAC name of 2,2-bis(4-sulfanylbutyl)hexanedioic acid (CID 20559940) is 2,2-bis(4-sulfanylbutyl)hexanedioic acid.
What is the SMILES notation for 2,2-bis(4-sulfanylbutyl)hexanedioic acid?
The canonical SMILES for 2,2-bis(4-sulfanylbutyl)hexanedioic acid is O=C(O)CCCC(CCCCS)(CCCCS)C(=O)O.
What is the InChIKey of 2,2-bis(4-sulfanylbutyl)hexanedioic acid?
The InChIKey is SCALOEDUMRZIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S2/c15-12(16)6-5-9-14(13(17)18,7-1-3-10-19)8-2-4-11-20/h19-20H,1-11H2,(H,15,16)(H,17,18).
What are the key properties of 2,2-bis(4-sulfanylbutyl)hexanedioic acid?
2,2-bis(4-sulfanylbutyl)hexanedioic acid has a molecular weight of 322.49 g/mol, XLogP of 3.51, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-sulfanylbutyl)hexanedioic acid is sourced from PubChem (CID 20559940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).