1-methyl-3-methylsulfanyl-2-[(2E)-penta-2,4-dien-2-yl]benzene

C13H16S — CID 145447522

IUPAC1-methyl-3-methylsulfanyl-2-[(2E)-penta-2,4-dien-2-yl]benzene
SMILESC=C/C=C(\C)c1c(C)cccc1SC
InChIInChI=1S/C13H16S/c1-5-7-10(2)13-11(3)8-6-9-12(13)14-4/h5-9H,1H2,2-4H3/b10-7+
InChIKeyMYORFXHQOJENSY-JXMROGBWSA-N
MW204.34 g/mol
LogP4.31
Rot. Bonds3

About 1-methyl-3-methylsulfanyl-2-[(2E)-penta-2,4-dien-2-yl]benzene

1-methyl-3-methylsulfanyl-2-[(2E)-penta-2,4-dien-2-yl]benzene (PubChem CID 145447522) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is 1-methyl-3-methylsulfanyl-2-[(2E)-penta-2,4-dien-2-yl]benzene.

Molecular Properties

Compound Name1-methyl-3-methylsulfanyl-2-[(2E)-penta-2,4-dien-2-yl]benzene
PubChem CID145447522
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name1-methyl-3-methylsulfanyl-2-[(2E)-penta-2,4-dien-2-yl]benzene
SMILESC=C/C=C(\C)c1c(C)cccc1SC
InChIInChI=1S/C13H16S/c1-5-7-10(2)13-11(3)8-6-9-12(13)14-4/h5-9H,1H2,2-4H3/b10-7+
InChIKeyMYORFXHQOJENSY-JXMROGBWSA-N
XLogP4.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 54.31
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 1-methyl-3-methylsulfanyl-2-[(2E)-penta-2,4-dien-2-yl]benzene?
The IUPAC name of 1-methyl-3-methylsulfanyl-2-[(2E)-penta-2,4-dien-2-yl]benzene (CID 145447522) is 1-methyl-3-methylsulfanyl-2-[(2E)-penta-2,4-dien-2-yl]benzene.
What is the SMILES notation for 1-methyl-3-methylsulfanyl-2-[(2E)-penta-2,4-dien-2-yl]benzene?
The canonical SMILES for 1-methyl-3-methylsulfanyl-2-[(2E)-penta-2,4-dien-2-yl]benzene is C=C/C=C(\C)c1c(C)cccc1SC.
What is the InChIKey of 1-methyl-3-methylsulfanyl-2-[(2E)-penta-2,4-dien-2-yl]benzene?
The InChIKey is MYORFXHQOJENSY-JXMROGBWSA-N. The full InChI is InChI=1S/C13H16S/c1-5-7-10(2)13-11(3)8-6-9-12(13)14-4/h5-9H,1H2,2-4H3/b10-7+.
What are the key properties of 1-methyl-3-methylsulfanyl-2-[(2E)-penta-2,4-dien-2-yl]benzene?
1-methyl-3-methylsulfanyl-2-[(2E)-penta-2,4-dien-2-yl]benzene has a molecular weight of 204.34 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-methylsulfanyl-2-[(2E)-penta-2,4-dien-2-yl]benzene is sourced from PubChem (CID 145447522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).