1-benzylsulfanylpropylbenzene

C16H18S — CID 15274068

IUPAC1-benzylsulfanylpropylbenzene
SMILESCCC(SCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H18S/c1-2-16(15-11-7-4-8-12-15)17-13-14-9-5-3-6-10-14/h3-12,16H,2,13H2,1H3
InChIKeyUPQSYIWQNUGMSL-UHFFFAOYSA-N
MW242.39 g/mol
LogP5.07
Rot. Bonds5

About 1-benzylsulfanylpropylbenzene

1-benzylsulfanylpropylbenzene (PubChem CID 15274068) has the molecular formula C16H18S and a molecular weight of 242.39 g/mol. Its IUPAC name is 1-benzylsulfanylpropylbenzene.

Molecular Properties

Compound Name1-benzylsulfanylpropylbenzene
PubChem CID15274068
Molecular FormulaC16H18S
Molecular Weight242.39 g/mol
Exact Mass242.11
IUPAC Name1-benzylsulfanylpropylbenzene
SMILESCCC(SCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H18S/c1-2-16(15-11-7-4-8-12-15)17-13-14-9-5-3-6-10-14/h3-12,16H,2,13H2,1H3
InChIKeyUPQSYIWQNUGMSL-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.39
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Dibenzyl Disulfide
CID 9012
Dibenzyl sulfide
CID 10867
Benzyl sulfoxide
CID 12116
1-Phenylethanethiol
CID 141850
Benzyl methyl sulfide
CID 13016
Trisulfide, bis(phenylmethyl)
CID 122842
[(E)-4-phenylbut-2-enyl]benzene
CID 5370638
alpha-Methylstyrene dimer
CID 22521
Dibenzyl sulfone
CID 69282
1,7-Diphenyl-1,3,5-heptratriene
CID 44560845
2-Phenyl-1,3-dithiane
CID 21547
Benzyl phenyl sulfide
CID 13255

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanylpropylbenzene?
The IUPAC name of 1-benzylsulfanylpropylbenzene (CID 15274068) is 1-benzylsulfanylpropylbenzene.
What is the SMILES notation for 1-benzylsulfanylpropylbenzene?
The canonical SMILES for 1-benzylsulfanylpropylbenzene is CCC(SCc1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzylsulfanylpropylbenzene?
The InChIKey is UPQSYIWQNUGMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18S/c1-2-16(15-11-7-4-8-12-15)17-13-14-9-5-3-6-10-14/h3-12,16H,2,13H2,1H3.
What are the key properties of 1-benzylsulfanylpropylbenzene?
1-benzylsulfanylpropylbenzene has a molecular weight of 242.39 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanylpropylbenzene is sourced from PubChem (CID 15274068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).