2-[3-(4-methylphenyl)but-2-enyl]-1,3-dithiolane

C14H18S2 — CID 71412189

IUPAC2-[3-(4-methylphenyl)but-2-enyl]-1,3-dithiolane
SMILESCC(=CCC1SCCS1)c1ccc(C)cc1
InChIInChI=1S/C14H18S2/c1-11-3-6-13(7-4-11)12(2)5-8-14-15-9-10-16-14/h3-7,14H,8-10H2,1-2H3
InChIKeyMYAJOBGNFSZDCZ-UHFFFAOYSA-N
MW250.43 g/mol
LogP4.59
Rot. Bonds3

About 2-[3-(4-methylphenyl)but-2-enyl]-1,3-dithiolane

2-[3-(4-methylphenyl)but-2-enyl]-1,3-dithiolane (PubChem CID 71412189) has the molecular formula C14H18S2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)but-2-enyl]-1,3-dithiolane.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)but-2-enyl]-1,3-dithiolane
PubChem CID71412189
Molecular FormulaC14H18S2
Molecular Weight250.43 g/mol
Exact Mass250.08
IUPAC Name2-[3-(4-methylphenyl)but-2-enyl]-1,3-dithiolane
SMILESCC(=CCC1SCCS1)c1ccc(C)cc1
InChIInChI=1S/C14H18S2/c1-11-3-6-13(7-4-11)12(2)5-8-14-15-9-10-16-14/h3-7,14H,8-10H2,1-2H3
InChIKeyMYAJOBGNFSZDCZ-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-4-[(2E,5E)-6-(4-methylphenyl)hepta-2,5-dien-2-yl]benzene
CID 169013280
1-[(Z)-but-2-en-2-yl]-4-methylbenzene
CID 58843251
1-but-2-en-2-yl-4-methylbenzene
CID 12583115
(E)-6-(4-methylphenyl)hept-5-en-2-one
CID 15742291
1-methyl-4-[(2Z,6Z)-6-(4-methylphenyl)octa-2,6-dien-3-yl]benzene
CID 10589610
1-methyl-4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]benzene
CID 143180234
1-bromo-4-[(Z)-4-(4-methylphenoxy)but-2-en-2-yl]benzene
CID 70944733
ethyl 5-(4-methylphenyl)hex-4-enoate
CID 67331298
1-[2,5-dimethyl-4-(4-methylphenyl)hexa-2,4-dien-3-yl]-4-methylbenzene
CID 132538169
2-[(2E)-5-methylhexa-2,5-dien-2-yl]naphthalene;1,4-xylene
CID 142975570
(Z)-1,3-bis(4-methylphenyl)but-2-en-1-one
CID 98548443
2-[2-chloro-2-(4-methylphenyl)ethenyl]-1,3-dithiane
CID 175257743

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)but-2-enyl]-1,3-dithiolane?
The IUPAC name of 2-[3-(4-methylphenyl)but-2-enyl]-1,3-dithiolane (CID 71412189) is 2-[3-(4-methylphenyl)but-2-enyl]-1,3-dithiolane.
What is the SMILES notation for 2-[3-(4-methylphenyl)but-2-enyl]-1,3-dithiolane?
The canonical SMILES for 2-[3-(4-methylphenyl)but-2-enyl]-1,3-dithiolane is CC(=CCC1SCCS1)c1ccc(C)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)but-2-enyl]-1,3-dithiolane?
The InChIKey is MYAJOBGNFSZDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18S2/c1-11-3-6-13(7-4-11)12(2)5-8-14-15-9-10-16-14/h3-7,14H,8-10H2,1-2H3.
What are the key properties of 2-[3-(4-methylphenyl)but-2-enyl]-1,3-dithiolane?
2-[3-(4-methylphenyl)but-2-enyl]-1,3-dithiolane has a molecular weight of 250.43 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)but-2-enyl]-1,3-dithiolane is sourced from PubChem (CID 71412189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).