[(Z)-2-methylhept-2-en-6-ynyl]sulfanylbenzene

C14H16S — CID 102056810

IUPAC[(Z)-2-methylhept-2-en-6-ynyl]sulfanylbenzene
SMILESC#CCC/C=C(/C)CSc1ccccc1
InChIInChI=1S/C14H16S/c1-3-4-6-9-13(2)12-15-14-10-7-5-8-11-14/h1,5,7-11H,4,6,12H2,2H3/b13-9-
InChIKeyRYBMKZHCUIKDDS-LCYFTJDESA-N
MW216.35 g/mol
LogP4.14
Rot. Bonds5

About [(Z)-2-methylhept-2-en-6-ynyl]sulfanylbenzene

[(Z)-2-methylhept-2-en-6-ynyl]sulfanylbenzene (PubChem CID 102056810) has the molecular formula C14H16S and a molecular weight of 216.35 g/mol. Its IUPAC name is [(Z)-2-methylhept-2-en-6-ynyl]sulfanylbenzene.

Molecular Properties

Compound Name[(Z)-2-methylhept-2-en-6-ynyl]sulfanylbenzene
PubChem CID102056810
Molecular FormulaC14H16S
Molecular Weight216.35 g/mol
Exact Mass216.10
IUPAC Name[(Z)-2-methylhept-2-en-6-ynyl]sulfanylbenzene
SMILESC#CCC/C=C(/C)CSc1ccccc1
InChIInChI=1S/C14H16S/c1-3-4-6-9-13(2)12-15-14-10-7-5-8-11-14/h1,5,7-11H,4,6,12H2,2H3/b13-9-
InChIKeyRYBMKZHCUIKDDS-LCYFTJDESA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phenylsulfanyl-N-prop-2-ynylacetamide
CID 78792428
methyl 3-methyl-4-phenylsulfanylbut-2-enoate
CID 71404233
[(2E,6E)-3,7-dimethyl-8-phenylsulfanylocta-2,6-dienyl] phosphono hydrogen phosphate
CID 123132253
[(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene
CID 101174160
(5E,9E)-6,10-dimethyldodeca-5,9-dien-1-yne
CID 159745410
[(Z,3S)-2,2,6-trimethyl-1-oxo-7-phenylsulfanylhept-5-en-3-yl] acetate
CID 11723542
(2E,4E)-4-methyl-6-phenylsulfanylhexa-2,4-dienenitrile
CID 15201225
(E)-2-methyl-4-phenylsulfanylbut-2-enal
CID 11264002
hex-1-en-5-ynylbenzene
CID 54176357
[(Z)-2,3-dichloroprop-2-enyl]sulfanylbenzene
CID 6376519
2-phenylsulfanylacetohydrazide
CID 7037418
N-but-3-ynyl-3-phenylsulfanylpropanamide
CID 90537944

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-methylhept-2-en-6-ynyl]sulfanylbenzene?
The IUPAC name of [(Z)-2-methylhept-2-en-6-ynyl]sulfanylbenzene (CID 102056810) is [(Z)-2-methylhept-2-en-6-ynyl]sulfanylbenzene.
What is the SMILES notation for [(Z)-2-methylhept-2-en-6-ynyl]sulfanylbenzene?
The canonical SMILES for [(Z)-2-methylhept-2-en-6-ynyl]sulfanylbenzene is C#CCC/C=C(/C)CSc1ccccc1.
What is the InChIKey of [(Z)-2-methylhept-2-en-6-ynyl]sulfanylbenzene?
The InChIKey is RYBMKZHCUIKDDS-LCYFTJDESA-N. The full InChI is InChI=1S/C14H16S/c1-3-4-6-9-13(2)12-15-14-10-7-5-8-11-14/h1,5,7-11H,4,6,12H2,2H3/b13-9-.
What are the key properties of [(Z)-2-methylhept-2-en-6-ynyl]sulfanylbenzene?
[(Z)-2-methylhept-2-en-6-ynyl]sulfanylbenzene has a molecular weight of 216.35 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-methylhept-2-en-6-ynyl]sulfanylbenzene is sourced from PubChem (CID 102056810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).