1,4-dimethyl-2-[2-(methylsulfanylmethyl)prop-2-enyl]benzene

C13H18S — CID 146249408

IUPAC1,4-dimethyl-2-[2-(methylsulfanylmethyl)prop-2-enyl]benzene
SMILESC=C(CSC)Cc1cc(C)ccc1C
InChIInChI=1S/C13H18S/c1-10-5-6-12(3)13(7-10)8-11(2)9-14-4/h5-7H,2,8-9H2,1,3-4H3
InChIKeyAXXCTAGLBSBQSN-UHFFFAOYSA-N
MW206.35 g/mol
LogP3.77
Rot. Bonds4

About 1,4-dimethyl-2-[2-(methylsulfanylmethyl)prop-2-enyl]benzene

1,4-dimethyl-2-[2-(methylsulfanylmethyl)prop-2-enyl]benzene (PubChem CID 146249408) has the molecular formula C13H18S and a molecular weight of 206.35 g/mol. Its IUPAC name is 1,4-dimethyl-2-[2-(methylsulfanylmethyl)prop-2-enyl]benzene.

Molecular Properties

Compound Name1,4-dimethyl-2-[2-(methylsulfanylmethyl)prop-2-enyl]benzene
PubChem CID146249408
Molecular FormulaC13H18S
Molecular Weight206.35 g/mol
Exact Mass206.11
IUPAC Name1,4-dimethyl-2-[2-(methylsulfanylmethyl)prop-2-enyl]benzene
SMILESC=C(CSC)Cc1cc(C)ccc1C
InChIInChI=1S/C13H18S/c1-10-5-6-12(3)13(7-10)8-11(2)9-14-4/h5-7H,2,8-9H2,1,3-4H3
InChIKeyAXXCTAGLBSBQSN-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,4-dimethyl-2-(methylsulfanylmethyl)benzene
CID 11768926
2-(fluoromethyl)-1,4-dimethylbenzene
CID 15724447
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CID 115609084
2-(bromomethyl)-1,4-dimethylbenzene;methane
CID 178158630
1-[(2,5-dimethylphenyl)methyl]-3,6-dimethylidenecyclohexa-1,4-diene
CID 123489661
1-(2,5-dimethylphenyl)pentane-2,4-dione
CID 82076929
1-(2,5-dimethylphenyl)-3-hydroxybutan-2-one
CID 103451453
4-methyl-2-[(2-methylsulfanylethylamino)methyl]phenol
CID 63983272
methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate
CID 78765913
1-(2,5-dimethylphenyl)-4-methylpentan-2-one
CID 61481922
2-(2,5-dimethylphenyl)-N-methylacetohydrazide
CID 116844756
[5-[(2,5-dimethylphenyl)methyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 115396870

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-[2-(methylsulfanylmethyl)prop-2-enyl]benzene?
The IUPAC name of 1,4-dimethyl-2-[2-(methylsulfanylmethyl)prop-2-enyl]benzene (CID 146249408) is 1,4-dimethyl-2-[2-(methylsulfanylmethyl)prop-2-enyl]benzene.
What is the SMILES notation for 1,4-dimethyl-2-[2-(methylsulfanylmethyl)prop-2-enyl]benzene?
The canonical SMILES for 1,4-dimethyl-2-[2-(methylsulfanylmethyl)prop-2-enyl]benzene is C=C(CSC)Cc1cc(C)ccc1C.
What is the InChIKey of 1,4-dimethyl-2-[2-(methylsulfanylmethyl)prop-2-enyl]benzene?
The InChIKey is AXXCTAGLBSBQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S/c1-10-5-6-12(3)13(7-10)8-11(2)9-14-4/h5-7H,2,8-9H2,1,3-4H3.
What are the key properties of 1,4-dimethyl-2-[2-(methylsulfanylmethyl)prop-2-enyl]benzene?
1,4-dimethyl-2-[2-(methylsulfanylmethyl)prop-2-enyl]benzene has a molecular weight of 206.35 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-[2-(methylsulfanylmethyl)prop-2-enyl]benzene is sourced from PubChem (CID 146249408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).