(2E,4Z)-5,7-dimethyl-6-methylidene-7-phenylocta-2,4-diene-2-thiol

C17H22S — CID 139398032

IUPAC(2E,4Z)-5,7-dimethyl-6-methylidene-7-phenylocta-2,4-diene-2-thiol
SMILESC=C(/C(C)=C\C=C(/C)S)C(C)(C)c1ccccc1
InChIInChI=1S/C17H22S/c1-13(11-12-14(2)18)15(3)17(4,5)16-9-7-6-8-10-16/h6-12,18H,3H2,1-2,4-5H3/b13-11-,14-12+
InChIKeyNKQFGBIBYABJFI-HEEUSZRZSA-N
MW258.43 g/mol
LogP5.30
Rot. Bonds4

About (2E,4Z)-5,7-dimethyl-6-methylidene-7-phenylocta-2,4-diene-2-thiol

(2E,4Z)-5,7-dimethyl-6-methylidene-7-phenylocta-2,4-diene-2-thiol (PubChem CID 139398032) has the molecular formula C17H22S and a molecular weight of 258.43 g/mol. Its IUPAC name is (2E,4Z)-5,7-dimethyl-6-methylidene-7-phenylocta-2,4-diene-2-thiol.

Molecular Properties

Compound Name(2E,4Z)-5,7-dimethyl-6-methylidene-7-phenylocta-2,4-diene-2-thiol
PubChem CID139398032
Molecular FormulaC17H22S
Molecular Weight258.43 g/mol
Exact Mass258.14
IUPAC Name(2E,4Z)-5,7-dimethyl-6-methylidene-7-phenylocta-2,4-diene-2-thiol
SMILESC=C(/C(C)=C\C=C(/C)S)C(C)(C)c1ccccc1
InChIInChI=1S/C17H22S/c1-13(11-12-14(2)18)15(3)17(4,5)16-9-7-6-8-10-16/h6-12,18H,3H2,1-2,4-5H3/b13-11-,14-12+
InChIKeyNKQFGBIBYABJFI-HEEUSZRZSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.43
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]benzene
CID 144915066
trimethyl-[(E)-4-methyl-3-methylidene-4-phenylpent-1-enyl]stannane
CID 134983379
(2R)-3-methyl-2-phenylbut-3-en-2-ol
CID 102163421
2-methyl-2-phenylbutanethioic S-acid
CID 87854025
[(3E,5Z)-3-ethenyl-2-methylhepta-3,5-dien-2-yl]benzene
CID 142292724
2,4-dimethyl-4-phenylpent-1-en-3-ol
CID 115817266
3,3,4-trimethyl-2-phenylpent-4-en-2-ol
CID 101413424
2-methyl-3-phenylpent-1-en-3-ol
CID 79189457
2-methyl-N-(2-methylprop-2-enyl)-2-phenylpropanamide
CID 114618287
ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene
CID 142223865
(1-bromo-1-phenylethyl)benzene
CID 19019197
[(E)-1-methoxy-3,5-dimethyl-4-methylidenehept-5-en-3-yl]benzene
CID 142905002

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5,7-dimethyl-6-methylidene-7-phenylocta-2,4-diene-2-thiol?
The IUPAC name of (2E,4Z)-5,7-dimethyl-6-methylidene-7-phenylocta-2,4-diene-2-thiol (CID 139398032) is (2E,4Z)-5,7-dimethyl-6-methylidene-7-phenylocta-2,4-diene-2-thiol.
What is the SMILES notation for (2E,4Z)-5,7-dimethyl-6-methylidene-7-phenylocta-2,4-diene-2-thiol?
The canonical SMILES for (2E,4Z)-5,7-dimethyl-6-methylidene-7-phenylocta-2,4-diene-2-thiol is C=C(/C(C)=C\C=C(/C)S)C(C)(C)c1ccccc1.
What is the InChIKey of (2E,4Z)-5,7-dimethyl-6-methylidene-7-phenylocta-2,4-diene-2-thiol?
The InChIKey is NKQFGBIBYABJFI-HEEUSZRZSA-N. The full InChI is InChI=1S/C17H22S/c1-13(11-12-14(2)18)15(3)17(4,5)16-9-7-6-8-10-16/h6-12,18H,3H2,1-2,4-5H3/b13-11-,14-12+.
What are the key properties of (2E,4Z)-5,7-dimethyl-6-methylidene-7-phenylocta-2,4-diene-2-thiol?
(2E,4Z)-5,7-dimethyl-6-methylidene-7-phenylocta-2,4-diene-2-thiol has a molecular weight of 258.43 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5,7-dimethyl-6-methylidene-7-phenylocta-2,4-diene-2-thiol is sourced from PubChem (CID 139398032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).