methylidenecyclohexane;methyl 6-phenylsulfanylhexanoate

C20H30O2S — CID 164996887

IUPACmethylidenecyclohexane;methyl 6-phenylsulfanylhexanoate
SMILESC=C1CCCCC1.COC(=O)CCCCCSc1ccccc1
InChIInChI=1S/C13H18O2S.C7H12/c1-15-13(14)10-6-3-7-11-16-12-8-4-2-5-9-12;1-7-5-3-2-4-6-7/h2,4-5,8-9H,3,6-7,10-11H2,1H3;1-6H2
InChIKeyHRHIBGXACUAFJC-UHFFFAOYSA-N
MW334.52 g/mol
LogP6.02
Rot. Bonds7

About methylidenecyclohexane;methyl 6-phenylsulfanylhexanoate

methylidenecyclohexane;methyl 6-phenylsulfanylhexanoate (PubChem CID 164996887) has the molecular formula C20H30O2S and a molecular weight of 334.52 g/mol. Its IUPAC name is methylidenecyclohexane;methyl 6-phenylsulfanylhexanoate.

Molecular Properties

Compound Namemethylidenecyclohexane;methyl 6-phenylsulfanylhexanoate
PubChem CID164996887
Molecular FormulaC20H30O2S
Molecular Weight334.52 g/mol
Exact Mass334.20
IUPAC Namemethylidenecyclohexane;methyl 6-phenylsulfanylhexanoate
SMILESC=C1CCCCC1.COC(=O)CCCCCSc1ccccc1
InChIInChI=1S/C13H18O2S.C7H12/c1-15-13(14)10-6-3-7-11-16-12-8-4-2-5-9-12;1-7-5-3-2-4-6-7/h2,4-5,8-9H,3,6-7,10-11H2,1H3;1-6H2
InChIKeyHRHIBGXACUAFJC-UHFFFAOYSA-N
XLogP6.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.52
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Methyl 3-(phenylthio)propionate
CID 350367
Methyl-4-(phenylthio)butanoate
CID 12718409
Methyl 3-(phenylthio)isobutyrate
CID 94772
2-Phenylsulfanylhexanoic acid
CID 15555176
6-(Phenylsulfanyl)hexanoic acid
CID 19082300
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
(Phenylthio)acetic acid, cyclohexyl ester
CID 533051
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
Methyl phenyl(phenylsulfanyl)acetate
CID 12328276
(Phenylthio)acetic acid, octyl ester
CID 531629
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
11-Phenylsulfanylundecyl acetate
CID 10041835

Frequently Asked Questions

What is the IUPAC name of methylidenecyclohexane;methyl 6-phenylsulfanylhexanoate?
The IUPAC name of methylidenecyclohexane;methyl 6-phenylsulfanylhexanoate (CID 164996887) is methylidenecyclohexane;methyl 6-phenylsulfanylhexanoate.
What is the SMILES notation for methylidenecyclohexane;methyl 6-phenylsulfanylhexanoate?
The canonical SMILES for methylidenecyclohexane;methyl 6-phenylsulfanylhexanoate is C=C1CCCCC1.COC(=O)CCCCCSc1ccccc1.
What is the InChIKey of methylidenecyclohexane;methyl 6-phenylsulfanylhexanoate?
The InChIKey is HRHIBGXACUAFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S.C7H12/c1-15-13(14)10-6-3-7-11-16-12-8-4-2-5-9-12;1-7-5-3-2-4-6-7/h2,4-5,8-9H,3,6-7,10-11H2,1H3;1-6H2.
What are the key properties of methylidenecyclohexane;methyl 6-phenylsulfanylhexanoate?
methylidenecyclohexane;methyl 6-phenylsulfanylhexanoate has a molecular weight of 334.52 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylidenecyclohexane;methyl 6-phenylsulfanylhexanoate is sourced from PubChem (CID 164996887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).