1-methyl-3-[1-(3-methylbut-2-en-2-ylsulfanyl)ethenyl]benzene

C14H18S — CID 142235703

IUPAC1-methyl-3-[1-(3-methylbut-2-en-2-ylsulfanyl)ethenyl]benzene
SMILESC=C(SC(C)=C(C)C)c1cccc(C)c1
InChIInChI=1S/C14H18S/c1-10(2)12(4)15-13(5)14-8-6-7-11(3)9-14/h6-9H,5H2,1-4H3
InChIKeyMSAPEBUOMRSTRZ-UHFFFAOYSA-N
MW218.36 g/mol
LogP5.01
Rot. Bonds3

About 1-methyl-3-[1-(3-methylbut-2-en-2-ylsulfanyl)ethenyl]benzene

1-methyl-3-[1-(3-methylbut-2-en-2-ylsulfanyl)ethenyl]benzene (PubChem CID 142235703) has the molecular formula C14H18S and a molecular weight of 218.36 g/mol. Its IUPAC name is 1-methyl-3-[1-(3-methylbut-2-en-2-ylsulfanyl)ethenyl]benzene.

Molecular Properties

Compound Name1-methyl-3-[1-(3-methylbut-2-en-2-ylsulfanyl)ethenyl]benzene
PubChem CID142235703
Molecular FormulaC14H18S
Molecular Weight218.36 g/mol
Exact Mass218.11
IUPAC Name1-methyl-3-[1-(3-methylbut-2-en-2-ylsulfanyl)ethenyl]benzene
SMILESC=C(SC(C)=C(C)C)c1cccc(C)c1
InChIInChI=1S/C14H18S/c1-10(2)12(4)15-13(5)14-8-6-7-11(3)9-14/h6-9H,5H2,1-4H3
InChIKeyMSAPEBUOMRSTRZ-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500218.36
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-methyl-3-[1-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]sulfanylethenyl]benzene
CID 143844986
ethane;ethene;1-methyl-3-prop-1-en-2-ylbenzene
CID 142829669
3-methyl-2-[1-[4-(3-methylphenoxy)phenyl]ethenylsulfanyl]but-2-enoic acid
CID 139312263
N-[1-(3-methylphenyl)ethenyl]hydroxylamine
CID 142051233
(E)-1-(3-methylphenyl)-N-[(E)-1-(3-methylphenyl)ethylideneamino]ethanimine
CID 138967495
3-methylbenzenecarboselenoic Se-acid
CID 166513879
1-(3-methylphenyl)ethenylhydrazine
CID 129060271
CID 174102680
CID 174102680
bis(3-methylphenyl)methanone
CID 17848
1,2-bis(3-methylphenyl)ethene-1,2-dithiol
CID 76563900
4-methyl-1-(3-methylphenyl)pent-4-en-1-one
CID 114473491
3-(3-methylphenyl)but-3-enenitrile
CID 166829284

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-(3-methylbut-2-en-2-ylsulfanyl)ethenyl]benzene?
The IUPAC name of 1-methyl-3-[1-(3-methylbut-2-en-2-ylsulfanyl)ethenyl]benzene (CID 142235703) is 1-methyl-3-[1-(3-methylbut-2-en-2-ylsulfanyl)ethenyl]benzene.
What is the SMILES notation for 1-methyl-3-[1-(3-methylbut-2-en-2-ylsulfanyl)ethenyl]benzene?
The canonical SMILES for 1-methyl-3-[1-(3-methylbut-2-en-2-ylsulfanyl)ethenyl]benzene is C=C(SC(C)=C(C)C)c1cccc(C)c1.
What is the InChIKey of 1-methyl-3-[1-(3-methylbut-2-en-2-ylsulfanyl)ethenyl]benzene?
The InChIKey is MSAPEBUOMRSTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18S/c1-10(2)12(4)15-13(5)14-8-6-7-11(3)9-14/h6-9H,5H2,1-4H3.
What are the key properties of 1-methyl-3-[1-(3-methylbut-2-en-2-ylsulfanyl)ethenyl]benzene?
1-methyl-3-[1-(3-methylbut-2-en-2-ylsulfanyl)ethenyl]benzene has a molecular weight of 218.36 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-(3-methylbut-2-en-2-ylsulfanyl)ethenyl]benzene is sourced from PubChem (CID 142235703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).