[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]sulfanylbenzene

C14H16S — CID 167148122

IUPAC[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]sulfanylbenzene
SMILESC=C/C(Sc1ccccc1)=C(C)\C=C/C
InChIInChI=1S/C14H16S/c1-4-9-12(3)14(5-2)15-13-10-7-6-8-11-13/h4-11H,2H2,1,3H3/b9-4-,14-12+
InChIKeyZUEVSOGBCPHCSC-RVGMHUQZSA-N
MW216.35 g/mol
LogP4.81
Rot. Bonds4

About [(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]sulfanylbenzene

[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]sulfanylbenzene (PubChem CID 167148122) has the molecular formula C14H16S and a molecular weight of 216.35 g/mol. Its IUPAC name is [(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]sulfanylbenzene.

Molecular Properties

Compound Name[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]sulfanylbenzene
PubChem CID167148122
Molecular FormulaC14H16S
Molecular Weight216.35 g/mol
Exact Mass216.10
IUPAC Name[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]sulfanylbenzene
SMILESC=C/C(Sc1ccccc1)=C(C)\C=C/C
InChIInChI=1S/C14H16S/c1-4-9-12(3)14(5-2)15-13-10-7-6-8-11-13/h4-11H,2H2,1,3H3/b9-4-,14-12+
InChIKeyZUEVSOGBCPHCSC-RVGMHUQZSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

penta-1,3-dien-3-ylsulfanylbenzene
CID 74034307
N-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]aniline
CID 171844731
S-phenyl prop-2-enethioate
CID 10940854
[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]sulfanylbenzene
CID 138750453
benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol
CID 145144491
1,1-difluoroprop-1-en-2-ylsulfanylbenzene
CID 11194757
benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene
CID 144677177
S-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate
CID 10727561
ethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine
CID 142464994
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
[[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene
CID 142317900
N-[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]aniline
CID 142288437

Frequently Asked Questions

What is the IUPAC name of [(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]sulfanylbenzene?
The IUPAC name of [(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]sulfanylbenzene (CID 167148122) is [(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]sulfanylbenzene.
What is the SMILES notation for [(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]sulfanylbenzene?
The canonical SMILES for [(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]sulfanylbenzene is C=C/C(Sc1ccccc1)=C(C)\C=C/C.
What is the InChIKey of [(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]sulfanylbenzene?
The InChIKey is ZUEVSOGBCPHCSC-RVGMHUQZSA-N. The full InChI is InChI=1S/C14H16S/c1-4-9-12(3)14(5-2)15-13-10-7-6-8-11-13/h4-11H,2H2,1,3H3/b9-4-,14-12+.
What are the key properties of [(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]sulfanylbenzene?
[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]sulfanylbenzene has a molecular weight of 216.35 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]sulfanylbenzene is sourced from PubChem (CID 167148122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).