3-sulfanylhexyl 6-methyl-4-oxo-6-sulfanylheptanoate

C14H26O3S2 — CID 91134677

IUPAC3-sulfanylhexyl 6-methyl-4-oxo-6-sulfanylheptanoate
SMILESCCCC(S)CCOC(=O)CCC(=O)CC(C)(C)S
InChIInChI=1S/C14H26O3S2/c1-4-5-12(18)8-9-17-13(16)7-6-11(15)10-14(2,3)19/h12,18-19H,4-10H2,1-3H3
InChIKeyODKZLWKDVQBCAW-UHFFFAOYSA-N
MW306.49 g/mol
LogP3.47
Rot. Bonds10

About 3-sulfanylhexyl 6-methyl-4-oxo-6-sulfanylheptanoate

3-sulfanylhexyl 6-methyl-4-oxo-6-sulfanylheptanoate (PubChem CID 91134677) has the molecular formula C14H26O3S2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 3-sulfanylhexyl 6-methyl-4-oxo-6-sulfanylheptanoate.

Molecular Properties

Compound Name3-sulfanylhexyl 6-methyl-4-oxo-6-sulfanylheptanoate
PubChem CID91134677
Molecular FormulaC14H26O3S2
Molecular Weight306.49 g/mol
Exact Mass306.13
IUPAC Name3-sulfanylhexyl 6-methyl-4-oxo-6-sulfanylheptanoate
SMILESCCCC(S)CCOC(=O)CCC(=O)CC(C)(C)S
InChIInChI=1S/C14H26O3S2/c1-4-5-12(18)8-9-17-13(16)7-6-11(15)10-14(2,3)19/h12,18-19H,4-10H2,1-3H3
InChIKeyODKZLWKDVQBCAW-UHFFFAOYSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Sulfanylethyl 6-methylheptanoate
CID 15510248
3-(Sulfanylmethyl)-5-(3-sulfanylpentan-3-yl)oxolan-2-one
CID 19378079
3-(Sulfanylmethyl)-5-(3-sulfanylpropyl)oxolan-2-one
CID 19378163
5-(3-Sulfanylbutyl)-3-(sulfanylmethyl)oxolan-2-one
CID 19378166
3-acetyl-8-ethoxy-8-oxooctanethioic S-acid
CID 54296762
Bis(2-sulfanylethyl) 4-oxoheptanedioate
CID 54375971
2-Sulfanylethyl 4-ethyl-2-sulfanyloctanoate
CID 56994489
Methyl 2,6,6-trimethyl-4-oxo-5-sulfanylheptanoate
CID 57094887
Ethyl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate
CID 57101136
Propan-2-yl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate
CID 57104579
Methyl 6-methyl-4-oxo-3-propan-2-yl-2-sulfanylheptanoate
CID 57147069
Methyl 3-ethyl-4-oxo-2-sulfanylheptanoate
CID 57426451

Frequently Asked Questions

What is the IUPAC name of 3-sulfanylhexyl 6-methyl-4-oxo-6-sulfanylheptanoate?
The IUPAC name of 3-sulfanylhexyl 6-methyl-4-oxo-6-sulfanylheptanoate (CID 91134677) is 3-sulfanylhexyl 6-methyl-4-oxo-6-sulfanylheptanoate.
What is the SMILES notation for 3-sulfanylhexyl 6-methyl-4-oxo-6-sulfanylheptanoate?
The canonical SMILES for 3-sulfanylhexyl 6-methyl-4-oxo-6-sulfanylheptanoate is CCCC(S)CCOC(=O)CCC(=O)CC(C)(C)S.
What is the InChIKey of 3-sulfanylhexyl 6-methyl-4-oxo-6-sulfanylheptanoate?
The InChIKey is ODKZLWKDVQBCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S2/c1-4-5-12(18)8-9-17-13(16)7-6-11(15)10-14(2,3)19/h12,18-19H,4-10H2,1-3H3.
What are the key properties of 3-sulfanylhexyl 6-methyl-4-oxo-6-sulfanylheptanoate?
3-sulfanylhexyl 6-methyl-4-oxo-6-sulfanylheptanoate has a molecular weight of 306.49 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylhexyl 6-methyl-4-oxo-6-sulfanylheptanoate is sourced from PubChem (CID 91134677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).