2,4-dimethyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]sulfanylbenzene

C16H20S — CID 145084792

IUPAC2,4-dimethyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]sulfanylbenzene
SMILESC=C/C(C)=C(\C=C/C)Sc1ccc(C)cc1C
InChIInChI=1S/C16H20S/c1-6-8-15(13(4)7-2)17-16-10-9-12(3)11-14(16)5/h6-11H,2H2,1,3-5H3/b8-6-,15-13+
InChIKeyOBHVIFMYWZDVBK-MZIYWGQSSA-N
MW244.40 g/mol
LogP5.43
Rot. Bonds4

About 2,4-dimethyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]sulfanylbenzene

2,4-dimethyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]sulfanylbenzene (PubChem CID 145084792) has the molecular formula C16H20S and a molecular weight of 244.40 g/mol. Its IUPAC name is 2,4-dimethyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]sulfanylbenzene.

Molecular Properties

Compound Name2,4-dimethyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]sulfanylbenzene
PubChem CID145084792
Molecular FormulaC16H20S
Molecular Weight244.40 g/mol
Exact Mass244.13
IUPAC Name2,4-dimethyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]sulfanylbenzene
SMILESC=C/C(C)=C(\C=C/C)Sc1ccc(C)cc1C
InChIInChI=1S/C16H20S/c1-6-8-15(13(4)7-2)17-16-10-9-12(3)11-14(16)5/h6-11H,2H2,1,3-5H3/b8-6-,15-13+
InChIKeyOBHVIFMYWZDVBK-MZIYWGQSSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.40
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]sulfanylbenzene?
The IUPAC name of 2,4-dimethyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]sulfanylbenzene (CID 145084792) is 2,4-dimethyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]sulfanylbenzene.
What is the SMILES notation for 2,4-dimethyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]sulfanylbenzene?
The canonical SMILES for 2,4-dimethyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]sulfanylbenzene is C=C/C(C)=C(\C=C/C)Sc1ccc(C)cc1C.
What is the InChIKey of 2,4-dimethyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]sulfanylbenzene?
The InChIKey is OBHVIFMYWZDVBK-MZIYWGQSSA-N. The full InChI is InChI=1S/C16H20S/c1-6-8-15(13(4)7-2)17-16-10-9-12(3)11-14(16)5/h6-11H,2H2,1,3-5H3/b8-6-,15-13+.
What are the key properties of 2,4-dimethyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]sulfanylbenzene?
2,4-dimethyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]sulfanylbenzene has a molecular weight of 244.40 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]sulfanylbenzene is sourced from PubChem (CID 145084792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).