bis(3-sulfanylhexyl) butanedioate

C16H30O4S2 — CID 91312446

IUPACbis(3-sulfanylhexyl) butanedioate
SMILESCCCC(S)CCOC(=O)CCC(=O)OCCC(S)CCC
InChIInChI=1S/C16H30O4S2/c1-3-5-13(21)9-11-19-15(17)7-8-16(18)20-12-10-14(22)6-4-2/h13-14,21-22H,3-12H2,1-2H3
InChIKeyBRUISYJIZJXDPK-UHFFFAOYSA-N
MW350.55 g/mol
LogP3.83
Rot. Bonds13

About bis(3-sulfanylhexyl) butanedioate

bis(3-sulfanylhexyl) butanedioate (PubChem CID 91312446) has the molecular formula C16H30O4S2 and a molecular weight of 350.55 g/mol. Its IUPAC name is bis(3-sulfanylhexyl) butanedioate.

Molecular Properties

Compound Namebis(3-sulfanylhexyl) butanedioate
PubChem CID91312446
Molecular FormulaC16H30O4S2
Molecular Weight350.55 g/mol
Exact Mass350.16
IUPAC Namebis(3-sulfanylhexyl) butanedioate
SMILESCCCC(S)CCOC(=O)CCC(=O)OCCC(S)CCC
InChIInChI=1S/C16H30O4S2/c1-3-5-13(21)9-11-19-15(17)7-8-16(18)20-12-10-14(22)6-4-2/h13-14,21-22H,3-12H2,1-2H3
InChIKeyBRUISYJIZJXDPK-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-sulfanylhexyl octadecanoate
CID 91751397
3-sulfanylhexyl acetate
CID 518810
3-(disulfanyl)hexyl butanoate
CID 139761472
pentyl 4,4-bis(sulfanyl)butanoate
CID 57234757
3-methylsulfanylhexyl 4-oxopentanoate
CID 175298420
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965
3-chlorobutyl butanoate
CID 11622436
dipropyl 4,7-dioxodecanedioate
CID 174356334
bis(4-methyloctyl) butanedioate
CID 177339681
2-(5,6-dihydroxynonanoyloxy)ethyl 5,6-dihydroxynonanoate
CID 135253417
bis(3-butylheptyl) hexanedioate
CID 170341681

Frequently Asked Questions

What is the IUPAC name of bis(3-sulfanylhexyl) butanedioate?
The IUPAC name of bis(3-sulfanylhexyl) butanedioate (CID 91312446) is bis(3-sulfanylhexyl) butanedioate.
What is the SMILES notation for bis(3-sulfanylhexyl) butanedioate?
The canonical SMILES for bis(3-sulfanylhexyl) butanedioate is CCCC(S)CCOC(=O)CCC(=O)OCCC(S)CCC.
What is the InChIKey of bis(3-sulfanylhexyl) butanedioate?
The InChIKey is BRUISYJIZJXDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4S2/c1-3-5-13(21)9-11-19-15(17)7-8-16(18)20-12-10-14(22)6-4-2/h13-14,21-22H,3-12H2,1-2H3.
What are the key properties of bis(3-sulfanylhexyl) butanedioate?
bis(3-sulfanylhexyl) butanedioate has a molecular weight of 350.55 g/mol, XLogP of 3.83, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-sulfanylhexyl) butanedioate is sourced from PubChem (CID 91312446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).