1-methyl-4-[(E)-1-phenylbut-1-en-2-yl]sulfanylbenzene

C17H18S — CID 134934703

IUPAC1-methyl-4-[(E)-1-phenylbut-1-en-2-yl]sulfanylbenzene
SMILESCC/C(=C\c1ccccc1)Sc1ccc(C)cc1
InChIInChI=1S/C17H18S/c1-3-16(13-15-7-5-4-6-8-15)18-17-11-9-14(2)10-12-17/h4-13H,3H2,1-2H3/b16-13+
InChIKeyNLNHGYUSBSKHDI-DTQAZKPQSA-N
MW254.40 g/mol
LogP5.54
Rot. Bonds4

About 1-methyl-4-[(E)-1-phenylbut-1-en-2-yl]sulfanylbenzene

1-methyl-4-[(E)-1-phenylbut-1-en-2-yl]sulfanylbenzene (PubChem CID 134934703) has the molecular formula C17H18S and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-methyl-4-[(E)-1-phenylbut-1-en-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-1-phenylbut-1-en-2-yl]sulfanylbenzene
PubChem CID134934703
Molecular FormulaC17H18S
Molecular Weight254.40 g/mol
Exact Mass254.11
IUPAC Name1-methyl-4-[(E)-1-phenylbut-1-en-2-yl]sulfanylbenzene
SMILESCC/C(=C\c1ccccc1)Sc1ccc(C)cc1
InChIInChI=1S/C17H18S/c1-3-16(13-15-7-5-4-6-8-15)18-17-11-9-14(2)10-12-17/h4-13H,3H2,1-2H3/b16-13+
InChIKeyNLNHGYUSBSKHDI-DTQAZKPQSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.40
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-1-phenylbut-1-en-2-yl]sulfanylbenzene?
The IUPAC name of 1-methyl-4-[(E)-1-phenylbut-1-en-2-yl]sulfanylbenzene (CID 134934703) is 1-methyl-4-[(E)-1-phenylbut-1-en-2-yl]sulfanylbenzene.
What is the SMILES notation for 1-methyl-4-[(E)-1-phenylbut-1-en-2-yl]sulfanylbenzene?
The canonical SMILES for 1-methyl-4-[(E)-1-phenylbut-1-en-2-yl]sulfanylbenzene is CC/C(=C\c1ccccc1)Sc1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(E)-1-phenylbut-1-en-2-yl]sulfanylbenzene?
The InChIKey is NLNHGYUSBSKHDI-DTQAZKPQSA-N. The full InChI is InChI=1S/C17H18S/c1-3-16(13-15-7-5-4-6-8-15)18-17-11-9-14(2)10-12-17/h4-13H,3H2,1-2H3/b16-13+.
What are the key properties of 1-methyl-4-[(E)-1-phenylbut-1-en-2-yl]sulfanylbenzene?
1-methyl-4-[(E)-1-phenylbut-1-en-2-yl]sulfanylbenzene has a molecular weight of 254.40 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-1-phenylbut-1-en-2-yl]sulfanylbenzene is sourced from PubChem (CID 134934703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).