1-[1-chloro-2,2-bis(methylsulfanyl)ethenyl]-4-(2-methylpropyl)benzene

C14H19ClS2 — CID 12819462

IUPAC1-[1-chloro-2,2-bis(methylsulfanyl)ethenyl]-4-(2-methylpropyl)benzene
SMILESCSC(SC)=C(Cl)c1ccc(CC(C)C)cc1
InChIInChI=1S/C14H19ClS2/c1-10(2)9-11-5-7-12(8-6-11)13(15)14(16-3)17-4/h5-8,10H,9H2,1-4H3
InChIKeyCHLRQESSNRLCEU-UHFFFAOYSA-N
MW286.89 g/mol
LogP5.48
Rot. Bonds5

About 1-[1-chloro-2,2-bis(methylsulfanyl)ethenyl]-4-(2-methylpropyl)benzene

1-[1-chloro-2,2-bis(methylsulfanyl)ethenyl]-4-(2-methylpropyl)benzene (PubChem CID 12819462) has the molecular formula C14H19ClS2 and a molecular weight of 286.89 g/mol. Its IUPAC name is 1-[1-chloro-2,2-bis(methylsulfanyl)ethenyl]-4-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-[1-chloro-2,2-bis(methylsulfanyl)ethenyl]-4-(2-methylpropyl)benzene
PubChem CID12819462
Molecular FormulaC14H19ClS2
Molecular Weight286.89 g/mol
Exact Mass286.06
IUPAC Name1-[1-chloro-2,2-bis(methylsulfanyl)ethenyl]-4-(2-methylpropyl)benzene
SMILESCSC(SC)=C(Cl)c1ccc(CC(C)C)cc1
InChIInChI=1S/C14H19ClS2/c1-10(2)9-11-5-7-12(8-6-11)13(15)14(16-3)17-4/h5-8,10H,9H2,1-4H3
InChIKeyCHLRQESSNRLCEU-UHFFFAOYSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.89
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-(2-methylpropyl)benzenecarboximidothioate
CID 116827867
1-[4-(2-methylpropyl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one
CID 53434068
1-(2-methylpropyl)-4-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]benzene
CID 143670977
S-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate
CID 11276414
1-(2-methylpropyl)-4-prop-1-en-2-ylbenzene
CID 10176333
(2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 6931819
ethane;1-(2-methylpropyl)-4-prop-1-en-2-ylbenzene
CID 144516269
N-[4-(2-methylpropyl)phenyl]carbamoyl chloride
CID 115194334
1-(2-methylpropyl)-4-[1-[4-(2-methylpropyl)phenyl]ethyl]benzene
CID 11044622
[4-(2-methylpropyl)phenyl]-(4-methylsulfanylphenyl)methanol
CID 79217563
2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone
CID 116863838
(NE)-N-[1-[4-(2-methylpropyl)phenyl]ethylidene]hydroxylamine
CID 5488589

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2,2-bis(methylsulfanyl)ethenyl]-4-(2-methylpropyl)benzene?
The IUPAC name of 1-[1-chloro-2,2-bis(methylsulfanyl)ethenyl]-4-(2-methylpropyl)benzene (CID 12819462) is 1-[1-chloro-2,2-bis(methylsulfanyl)ethenyl]-4-(2-methylpropyl)benzene.
What is the SMILES notation for 1-[1-chloro-2,2-bis(methylsulfanyl)ethenyl]-4-(2-methylpropyl)benzene?
The canonical SMILES for 1-[1-chloro-2,2-bis(methylsulfanyl)ethenyl]-4-(2-methylpropyl)benzene is CSC(SC)=C(Cl)c1ccc(CC(C)C)cc1.
What is the InChIKey of 1-[1-chloro-2,2-bis(methylsulfanyl)ethenyl]-4-(2-methylpropyl)benzene?
The InChIKey is CHLRQESSNRLCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClS2/c1-10(2)9-11-5-7-12(8-6-11)13(15)14(16-3)17-4/h5-8,10H,9H2,1-4H3.
What are the key properties of 1-[1-chloro-2,2-bis(methylsulfanyl)ethenyl]-4-(2-methylpropyl)benzene?
1-[1-chloro-2,2-bis(methylsulfanyl)ethenyl]-4-(2-methylpropyl)benzene has a molecular weight of 286.89 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2,2-bis(methylsulfanyl)ethenyl]-4-(2-methylpropyl)benzene is sourced from PubChem (CID 12819462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).