1-methyl-4-(2-pentan-3-ylphenyl)sulfanylbenzene

C18H22S — CID 144864001

IUPAC1-methyl-4-(2-pentan-3-ylphenyl)sulfanylbenzene
SMILESCCC(CC)c1ccccc1Sc1ccc(C)cc1
InChIInChI=1S/C18H22S/c1-4-15(5-2)17-8-6-7-9-18(17)19-16-12-10-14(3)11-13-16/h6-13,15H,4-5H2,1-3H3
InChIKeyNEIAERZJZLSFFT-UHFFFAOYSA-N
MW270.44 g/mol
LogP6.05
Rot. Bonds5

About 1-methyl-4-(2-pentan-3-ylphenyl)sulfanylbenzene

1-methyl-4-(2-pentan-3-ylphenyl)sulfanylbenzene (PubChem CID 144864001) has the molecular formula C18H22S and a molecular weight of 270.44 g/mol. Its IUPAC name is 1-methyl-4-(2-pentan-3-ylphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-(2-pentan-3-ylphenyl)sulfanylbenzene
PubChem CID144864001
Molecular FormulaC18H22S
Molecular Weight270.44 g/mol
Exact Mass270.14
IUPAC Name1-methyl-4-(2-pentan-3-ylphenyl)sulfanylbenzene
SMILESCCC(CC)c1ccccc1Sc1ccc(C)cc1
InChIInChI=1S/C18H22S/c1-4-15(5-2)17-8-6-7-9-18(17)19-16-12-10-14(3)11-13-16/h6-13,15H,4-5H2,1-3H3
InChIKeyNEIAERZJZLSFFT-UHFFFAOYSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.44
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-(2-phenylsulfanylphenyl)propan-1-ol
CID 103960694
(1R)-1-[2-(4-tert-butylphenyl)sulfanylphenyl]propan-1-ol
CID 103960748
2-[2-(4-methylphenyl)sulfanylphenyl]acetic acid
CID 10706368
(1R)-1-[2-(3,4-dimethylphenyl)sulfanylphenyl]propan-1-amine
CID 103959494
1-[2-(4-chlorophenyl)sulfanylphenyl]-N-ethylpropan-1-amine
CID 115995754
(1S)-1-[2-(4-methylsulfonylphenyl)sulfanylphenyl]propan-1-amine
CID 103719165
ethane;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 123790982
1-methyl-4-[2-(2-methylprop-1-enyl)phenyl]sulfanylbenzene
CID 163802436
N-ethyl-1-[2-(4-methoxyphenyl)sulfanylphenyl]propan-1-amine
CID 115995781
(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride
CID 171271337
4-(2-ethoxyphenyl)sulfanylaniline
CID 70586247
1-(2-fluorophenyl)-N-methyl-2-(4-methylphenyl)sulfanylethanamine
CID 66066784

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-pentan-3-ylphenyl)sulfanylbenzene?
The IUPAC name of 1-methyl-4-(2-pentan-3-ylphenyl)sulfanylbenzene (CID 144864001) is 1-methyl-4-(2-pentan-3-ylphenyl)sulfanylbenzene.
What is the SMILES notation for 1-methyl-4-(2-pentan-3-ylphenyl)sulfanylbenzene?
The canonical SMILES for 1-methyl-4-(2-pentan-3-ylphenyl)sulfanylbenzene is CCC(CC)c1ccccc1Sc1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-(2-pentan-3-ylphenyl)sulfanylbenzene?
The InChIKey is NEIAERZJZLSFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22S/c1-4-15(5-2)17-8-6-7-9-18(17)19-16-12-10-14(3)11-13-16/h6-13,15H,4-5H2,1-3H3.
What are the key properties of 1-methyl-4-(2-pentan-3-ylphenyl)sulfanylbenzene?
1-methyl-4-(2-pentan-3-ylphenyl)sulfanylbenzene has a molecular weight of 270.44 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-pentan-3-ylphenyl)sulfanylbenzene is sourced from PubChem (CID 144864001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).