3-heptyl-4-(oct-2-enylsulfanylmethyl)thiolane

C20H38S2 — CID 57159900

IUPAC3-heptyl-4-(oct-2-enylsulfanylmethyl)thiolane
SMILESCCCCCC=CCSCC1CSCC1CCCCCCC
InChIInChI=1S/C20H38S2/c1-3-5-7-9-11-13-15-21-17-20-18-22-16-19(20)14-12-10-8-6-4-2/h11,13,19-20H,3-10,12,14-18H2,1-2H3
InChIKeyHRTXHELRONKPME-UHFFFAOYSA-N
MW342.66 g/mol
LogP7.20
Rot. Bonds14

About 3-heptyl-4-(oct-2-enylsulfanylmethyl)thiolane

3-heptyl-4-(oct-2-enylsulfanylmethyl)thiolane (PubChem CID 57159900) has the molecular formula C20H38S2 and a molecular weight of 342.66 g/mol. Its IUPAC name is 3-heptyl-4-(oct-2-enylsulfanylmethyl)thiolane.

Molecular Properties

Compound Name3-heptyl-4-(oct-2-enylsulfanylmethyl)thiolane
PubChem CID57159900
Molecular FormulaC20H38S2
Molecular Weight342.66 g/mol
Exact Mass342.24
IUPAC Name3-heptyl-4-(oct-2-enylsulfanylmethyl)thiolane
SMILESCCCCCC=CCSCC1CSCC1CCCCCCC
InChIInChI=1S/C20H38S2/c1-3-5-7-9-11-13-15-21-17-20-18-22-16-19(20)14-12-10-8-6-4-2/h11,13,19-20H,3-10,12,14-18H2,1-2H3
InChIKeyHRTXHELRONKPME-UHFFFAOYSA-N
XLogP7.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.66
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Methylene-4-(4-(methylthio)butyl)-1-thiaspiro[4.11]hexadecane
CID 380706
3-Butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429919
3-(7-Thio-4-undecenyl)tetrahydrothiophene
CID 129812798
3-[(2R)-2,6-dimethylhept-5-enyl]-2-thiabicyclo[2.2.1]hept-5-ene
CID 134925316
(8R)-6-methyl-8-propan-2-yl-1,4-dithiaspiro[4.5]dec-6-ene
CID 134986299
3-Ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene
CID 10559892
3-(1-Sulfanylheptadec-8-en-2-ylsulfanylmethyl)hexane-1,6-dithiol
CID 53904930
1-Ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene
CID 54270450
1-[4-Ethyl-2-(2-propylsulfanylethyl)hex-5-enyl]-3,4-dimethyl-2-(propylsulfanylmethyl)cyclopentane
CID 57775993
5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylcyclopenta-1,3-diene
CID 59671943
(E)-1-ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene
CID 59671986
5-(3,7,11,15-Tetramethylhexadecylsulfanyl)cyclopenta-1,3-diene
CID 59672014

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-4-(oct-2-enylsulfanylmethyl)thiolane?
The IUPAC name of 3-heptyl-4-(oct-2-enylsulfanylmethyl)thiolane (CID 57159900) is 3-heptyl-4-(oct-2-enylsulfanylmethyl)thiolane.
What is the SMILES notation for 3-heptyl-4-(oct-2-enylsulfanylmethyl)thiolane?
The canonical SMILES for 3-heptyl-4-(oct-2-enylsulfanylmethyl)thiolane is CCCCCC=CCSCC1CSCC1CCCCCCC.
What is the InChIKey of 3-heptyl-4-(oct-2-enylsulfanylmethyl)thiolane?
The InChIKey is HRTXHELRONKPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38S2/c1-3-5-7-9-11-13-15-21-17-20-18-22-16-19(20)14-12-10-8-6-4-2/h11,13,19-20H,3-10,12,14-18H2,1-2H3.
What are the key properties of 3-heptyl-4-(oct-2-enylsulfanylmethyl)thiolane?
3-heptyl-4-(oct-2-enylsulfanylmethyl)thiolane has a molecular weight of 342.66 g/mol, XLogP of 7.20, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-4-(oct-2-enylsulfanylmethyl)thiolane is sourced from PubChem (CID 57159900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).