1-methoxy-4-(3-phenyl-3-propan-2-ylsulfanylpropa-1,2-dienyl)benzene

C19H20OS — CID 101253357

IUPAC1-methoxy-4-(3-phenyl-3-propan-2-ylsulfanylpropa-1,2-dienyl)benzene
SMILESCOc1ccc(C=C=C(SC(C)C)c2ccccc2)cc1
InChIInChI=1S/C19H20OS/c1-15(2)21-19(17-7-5-4-6-8-17)14-11-16-9-12-18(20-3)13-10-16/h4-13,15H,1-3H3
InChIKeyHXGVDPLRPQCFPM-UHFFFAOYSA-N
MW296.44 g/mol
LogP5.49
Rot. Bonds5

About 1-methoxy-4-(3-phenyl-3-propan-2-ylsulfanylpropa-1,2-dienyl)benzene

1-methoxy-4-(3-phenyl-3-propan-2-ylsulfanylpropa-1,2-dienyl)benzene (PubChem CID 101253357) has the molecular formula C19H20OS and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-methoxy-4-(3-phenyl-3-propan-2-ylsulfanylpropa-1,2-dienyl)benzene.

Molecular Properties

Compound Name1-methoxy-4-(3-phenyl-3-propan-2-ylsulfanylpropa-1,2-dienyl)benzene
PubChem CID101253357
Molecular FormulaC19H20OS
Molecular Weight296.44 g/mol
Exact Mass296.12
IUPAC Name1-methoxy-4-(3-phenyl-3-propan-2-ylsulfanylpropa-1,2-dienyl)benzene
SMILESCOc1ccc(C=C=C(SC(C)C)c2ccccc2)cc1
InChIInChI=1S/C19H20OS/c1-15(2)21-19(17-7-5-4-6-8-17)14-11-16-9-12-18(20-3)13-10-16/h4-13,15H,1-3H3
InChIKeyHXGVDPLRPQCFPM-UHFFFAOYSA-N
XLogP5.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.44
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(3-phenyl-3-propan-2-ylsulfanylpropa-1,2-dienyl)benzene?
The IUPAC name of 1-methoxy-4-(3-phenyl-3-propan-2-ylsulfanylpropa-1,2-dienyl)benzene (CID 101253357) is 1-methoxy-4-(3-phenyl-3-propan-2-ylsulfanylpropa-1,2-dienyl)benzene.
What is the SMILES notation for 1-methoxy-4-(3-phenyl-3-propan-2-ylsulfanylpropa-1,2-dienyl)benzene?
The canonical SMILES for 1-methoxy-4-(3-phenyl-3-propan-2-ylsulfanylpropa-1,2-dienyl)benzene is COc1ccc(C=C=C(SC(C)C)c2ccccc2)cc1.
What is the InChIKey of 1-methoxy-4-(3-phenyl-3-propan-2-ylsulfanylpropa-1,2-dienyl)benzene?
The InChIKey is HXGVDPLRPQCFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20OS/c1-15(2)21-19(17-7-5-4-6-8-17)14-11-16-9-12-18(20-3)13-10-16/h4-13,15H,1-3H3.
What are the key properties of 1-methoxy-4-(3-phenyl-3-propan-2-ylsulfanylpropa-1,2-dienyl)benzene?
1-methoxy-4-(3-phenyl-3-propan-2-ylsulfanylpropa-1,2-dienyl)benzene has a molecular weight of 296.44 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(3-phenyl-3-propan-2-ylsulfanylpropa-1,2-dienyl)benzene is sourced from PubChem (CID 101253357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).