(1E,3Z)-4-methyl-2-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]hepta-1,3-dien-6-yne-1-thiol

C19H20S — CID 137420223

IUPAC(1E,3Z)-4-methyl-2-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]hepta-1,3-dien-6-yne-1-thiol
SMILESC#CC/C(C)=C\C(=C/S)\C(=C/C(=C)C)c1ccccc1
InChIInChI=1S/C19H20S/c1-5-9-16(4)13-18(14-20)19(12-15(2)3)17-10-7-6-8-11-17/h1,6-8,10-14,20H,2,9H2,3-4H3/b16-13-,18-14+,19-12-
InChIKeyOTPOLADYCGVOKJ-LLPVDBNKSA-N
MW280.44 g/mol
LogP5.43
Rot. Bonds5

About (1E,3Z)-4-methyl-2-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]hepta-1,3-dien-6-yne-1-thiol

(1E,3Z)-4-methyl-2-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]hepta-1,3-dien-6-yne-1-thiol (PubChem CID 137420223) has the molecular formula C19H20S and a molecular weight of 280.44 g/mol. Its IUPAC name is (1E,3Z)-4-methyl-2-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]hepta-1,3-dien-6-yne-1-thiol.

Molecular Properties

Compound Name(1E,3Z)-4-methyl-2-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]hepta-1,3-dien-6-yne-1-thiol
PubChem CID137420223
Molecular FormulaC19H20S
Molecular Weight280.44 g/mol
Exact Mass280.13
IUPAC Name(1E,3Z)-4-methyl-2-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]hepta-1,3-dien-6-yne-1-thiol
SMILESC#CC/C(C)=C\C(=C/S)\C(=C/C(=C)C)c1ccccc1
InChIInChI=1S/C19H20S/c1-5-9-16(4)13-18(14-20)19(12-15(2)3)17-10-7-6-8-11-17/h1,6-8,10-14,20H,2,9H2,3-4H3/b16-13-,18-14+,19-12-
InChIKeyOTPOLADYCGVOKJ-LLPVDBNKSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.44
LogP ≤ 55.43
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-4-methyl-2-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]hepta-1,3-dien-6-yne-1-thiol?
The IUPAC name of (1E,3Z)-4-methyl-2-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]hepta-1,3-dien-6-yne-1-thiol (CID 137420223) is (1E,3Z)-4-methyl-2-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]hepta-1,3-dien-6-yne-1-thiol.
What is the SMILES notation for (1E,3Z)-4-methyl-2-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]hepta-1,3-dien-6-yne-1-thiol?
The canonical SMILES for (1E,3Z)-4-methyl-2-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]hepta-1,3-dien-6-yne-1-thiol is C#CC/C(C)=C\C(=C/S)\C(=C/C(=C)C)c1ccccc1.
What is the InChIKey of (1E,3Z)-4-methyl-2-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]hepta-1,3-dien-6-yne-1-thiol?
The InChIKey is OTPOLADYCGVOKJ-LLPVDBNKSA-N. The full InChI is InChI=1S/C19H20S/c1-5-9-16(4)13-18(14-20)19(12-15(2)3)17-10-7-6-8-11-17/h1,6-8,10-14,20H,2,9H2,3-4H3/b16-13-,18-14+,19-12-.
What are the key properties of (1E,3Z)-4-methyl-2-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]hepta-1,3-dien-6-yne-1-thiol?
(1E,3Z)-4-methyl-2-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]hepta-1,3-dien-6-yne-1-thiol has a molecular weight of 280.44 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-4-methyl-2-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]hepta-1,3-dien-6-yne-1-thiol is sourced from PubChem (CID 137420223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).