S-phenyl 3,7-dimethylocta-2,6-dienethioate

C16H20OS — CID 71317744

IUPACS-phenyl 3,7-dimethylocta-2,6-dienethioate
SMILESCC(C)=CCCC(C)=CC(=O)Sc1ccccc1
InChIInChI=1S/C16H20OS/c1-13(2)8-7-9-14(3)12-16(17)18-15-10-5-4-6-11-15/h4-6,8,10-12H,7,9H2,1-3H3
InChIKeyJWKSNNHMKHTOGR-UHFFFAOYSA-N
MW260.40 g/mol
LogP5.00
Rot. Bonds5

About S-phenyl 3,7-dimethylocta-2,6-dienethioate

S-phenyl 3,7-dimethylocta-2,6-dienethioate (PubChem CID 71317744) has the molecular formula C16H20OS and a molecular weight of 260.40 g/mol. Its IUPAC name is S-phenyl 3,7-dimethylocta-2,6-dienethioate.

Molecular Properties

Compound NameS-phenyl 3,7-dimethylocta-2,6-dienethioate
PubChem CID71317744
Molecular FormulaC16H20OS
Molecular Weight260.40 g/mol
Exact Mass260.12
IUPAC NameS-phenyl 3,7-dimethylocta-2,6-dienethioate
SMILESCC(C)=CCCC(C)=CC(=O)Sc1ccccc1
InChIInChI=1S/C16H20OS/c1-13(2)8-7-9-14(3)12-16(17)18-15-10-5-4-6-11-15/h4-6,8,10-12H,7,9H2,1-3H3
InChIKeyJWKSNNHMKHTOGR-UHFFFAOYSA-N
XLogP5.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate
CID 10540304
[[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene
CID 87471921
S-(furan-2-ylmethyl) (2E)-3,7-dimethylocta-2,6-dienethioate
CID 11807557
[(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate
CID 11758966
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid
CID 72986215
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
(2-chlorophenyl) (2E)-3,7-dimethylocta-2,6-dienoate
CID 170275246
3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid
CID 71598391
3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
CID 140658272
[(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene
CID 101174160
tetrakis((2E)-3,7-dimethylocta-2,6-dienoate);molybdenum(4+)
CID 175882289

Frequently Asked Questions

What is the IUPAC name of S-phenyl 3,7-dimethylocta-2,6-dienethioate?
The IUPAC name of S-phenyl 3,7-dimethylocta-2,6-dienethioate (CID 71317744) is S-phenyl 3,7-dimethylocta-2,6-dienethioate.
What is the SMILES notation for S-phenyl 3,7-dimethylocta-2,6-dienethioate?
The canonical SMILES for S-phenyl 3,7-dimethylocta-2,6-dienethioate is CC(C)=CCCC(C)=CC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 3,7-dimethylocta-2,6-dienethioate?
The InChIKey is JWKSNNHMKHTOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20OS/c1-13(2)8-7-9-14(3)12-16(17)18-15-10-5-4-6-11-15/h4-6,8,10-12H,7,9H2,1-3H3.
What are the key properties of S-phenyl 3,7-dimethylocta-2,6-dienethioate?
S-phenyl 3,7-dimethylocta-2,6-dienethioate has a molecular weight of 260.40 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 3,7-dimethylocta-2,6-dienethioate is sourced from PubChem (CID 71317744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).