3-sulfanylhexyl 3-hydroxy-5-sulfanyloctanoate

C14H28O3S2 — CID 91166630

IUPAC3-sulfanylhexyl 3-hydroxy-5-sulfanyloctanoate
SMILESCCCC(S)CCOC(=O)CC(O)CC(S)CCC
InChIInChI=1S/C14H28O3S2/c1-3-5-12(18)7-8-17-14(16)10-11(15)9-13(19)6-4-2/h11-13,15,18-19H,3-10H2,1-2H3
InChIKeyYJMKNQWBMDVUCI-UHFFFAOYSA-N
MW308.51 g/mol
LogP3.26
Rot. Bonds11

About 3-sulfanylhexyl 3-hydroxy-5-sulfanyloctanoate

3-sulfanylhexyl 3-hydroxy-5-sulfanyloctanoate (PubChem CID 91166630) has the molecular formula C14H28O3S2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 3-sulfanylhexyl 3-hydroxy-5-sulfanyloctanoate.

Molecular Properties

Compound Name3-sulfanylhexyl 3-hydroxy-5-sulfanyloctanoate
PubChem CID91166630
Molecular FormulaC14H28O3S2
Molecular Weight308.51 g/mol
Exact Mass308.15
IUPAC Name3-sulfanylhexyl 3-hydroxy-5-sulfanyloctanoate
SMILESCCCC(S)CCOC(=O)CC(O)CC(S)CCC
InChIInChI=1S/C14H28O3S2/c1-3-5-12(18)7-8-17-14(16)10-11(15)9-13(19)6-4-2/h11-13,15,18-19H,3-10H2,1-2H3
InChIKeyYJMKNQWBMDVUCI-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylhexyl 3-hydroxy-5-sulfanyloctanoate?
The IUPAC name of 3-sulfanylhexyl 3-hydroxy-5-sulfanyloctanoate (CID 91166630) is 3-sulfanylhexyl 3-hydroxy-5-sulfanyloctanoate.
What is the SMILES notation for 3-sulfanylhexyl 3-hydroxy-5-sulfanyloctanoate?
The canonical SMILES for 3-sulfanylhexyl 3-hydroxy-5-sulfanyloctanoate is CCCC(S)CCOC(=O)CC(O)CC(S)CCC.
What is the InChIKey of 3-sulfanylhexyl 3-hydroxy-5-sulfanyloctanoate?
The InChIKey is YJMKNQWBMDVUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3S2/c1-3-5-12(18)7-8-17-14(16)10-11(15)9-13(19)6-4-2/h11-13,15,18-19H,3-10H2,1-2H3.
What are the key properties of 3-sulfanylhexyl 3-hydroxy-5-sulfanyloctanoate?
3-sulfanylhexyl 3-hydroxy-5-sulfanyloctanoate has a molecular weight of 308.51 g/mol, XLogP of 3.26, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylhexyl 3-hydroxy-5-sulfanyloctanoate is sourced from PubChem (CID 91166630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).