[2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate

C14H26O4S2 — CID 58616564

IUPAC[2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate
SMILESCC(C)(CCC(C)(C)OC(=O)CCS)OC(=O)CCS
InChIInChI=1S/C14H26O4S2/c1-13(2,17-11(15)5-9-19)7-8-14(3,4)18-12(16)6-10-20/h19-20H,5-10H2,1-4H3
InChIKeyQTWJVQJTLGDWNB-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.05
Rot. Bonds9

About [2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate

[2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate (PubChem CID 58616564) has the molecular formula C14H26O4S2 and a molecular weight of 322.49 g/mol. Its IUPAC name is [2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate
PubChem CID58616564
Molecular FormulaC14H26O4S2
Molecular Weight322.49 g/mol
Exact Mass322.13
IUPAC Name[2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate
SMILESCC(C)(CCC(C)(C)OC(=O)CCS)OC(=O)CCS
InChIInChI=1S/C14H26O4S2/c1-13(2,17-11(15)5-9-19)7-8-14(3,4)18-12(16)6-10-20/h19-20H,5-10H2,1-4H3
InChIKeyQTWJVQJTLGDWNB-UHFFFAOYSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.05
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

CID 173393841
CID 173393841
[3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate
CID 59440749
[3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate
CID 59440708
4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid
CID 87141703
[3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate
CID 58944116
2-methylpentan-2-yl 3-iodopropanoate
CID 121429219
[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate
CID 19743124
bis(5-cyano-2-methylpentan-2-yl) hexanedioate
CID 88549820
(4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate
CID 134597294
(4-amino-2-methylbutan-2-yl) hexanoate
CID 175123219
2-methyloctan-2-yl 3-hydroxypropanoate
CID 134395948
5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid
CID 174159851

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate?
The IUPAC name of [2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate (CID 58616564) is [2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate.
What is the SMILES notation for [2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate?
The canonical SMILES for [2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate is CC(C)(CCC(C)(C)OC(=O)CCS)OC(=O)CCS.
What is the InChIKey of [2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate?
The InChIKey is QTWJVQJTLGDWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S2/c1-13(2,17-11(15)5-9-19)7-8-14(3,4)18-12(16)6-10-20/h19-20H,5-10H2,1-4H3.
What are the key properties of [2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate?
[2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate has a molecular weight of 322.49 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate is sourced from PubChem (CID 58616564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).