1-benzylsulfanyl-2-propan-2-ylbenzene

C16H18S — CID 54415712

IUPAC1-benzylsulfanyl-2-propan-2-ylbenzene
SMILESCC(C)c1ccccc1SCc1ccccc1
InChIInChI=1S/C16H18S/c1-13(2)15-10-6-7-11-16(15)17-12-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3
InChIKeyHKHGVUYULFOPCI-UHFFFAOYSA-N
MW242.39 g/mol
LogP5.10
Rot. Bonds4

About 1-benzylsulfanyl-2-propan-2-ylbenzene

1-benzylsulfanyl-2-propan-2-ylbenzene (PubChem CID 54415712) has the molecular formula C16H18S and a molecular weight of 242.39 g/mol. Its IUPAC name is 1-benzylsulfanyl-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-benzylsulfanyl-2-propan-2-ylbenzene
PubChem CID54415712
Molecular FormulaC16H18S
Molecular Weight242.39 g/mol
Exact Mass242.11
IUPAC Name1-benzylsulfanyl-2-propan-2-ylbenzene
SMILESCC(C)c1ccccc1SCc1ccccc1
InChIInChI=1S/C16H18S/c1-13(2)15-10-6-7-11-16(15)17-12-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3
InChIKeyHKHGVUYULFOPCI-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.39
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-(2-benzylsulfanylphenyl)ethanol
CID 63812589
1-benzylsulfanyl-2-(2-benzylsulfanylphenyl)benzene
CID 5199420
(1S)-1-(2-benzylsulfanylphenyl)propan-1-amine
CID 103959471
1-benzylsulfanyl-2-(2-methylpropyl)benzene
CID 57222449
1-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol
CID 114792411
(2R)-1-(2-benzylsulfanylphenyl)propan-2-amine
CID 124557626
1-benzyl-2-propan-2-ylbenzene
CID 13215617
1-propan-2-yl-2-(2,2,2-trifluoroethylsulfanyl)benzene
CID 18741256
1-[3-[(2-anilinophenyl)sulfanylmethyl]phenyl]-2-(2-propan-2-ylphenyl)sulfanylethanol
CID 123578488
cumene;ethylbenzene;methane
CID 159529846
acetaldehyde;1-benzylsulfanyl-2-methylbenzene
CID 142946085
1-benzylsulfanyl-2-chloro-3-methylbenzene
CID 138676807

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-2-propan-2-ylbenzene?
The IUPAC name of 1-benzylsulfanyl-2-propan-2-ylbenzene (CID 54415712) is 1-benzylsulfanyl-2-propan-2-ylbenzene.
What is the SMILES notation for 1-benzylsulfanyl-2-propan-2-ylbenzene?
The canonical SMILES for 1-benzylsulfanyl-2-propan-2-ylbenzene is CC(C)c1ccccc1SCc1ccccc1.
What is the InChIKey of 1-benzylsulfanyl-2-propan-2-ylbenzene?
The InChIKey is HKHGVUYULFOPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18S/c1-13(2)15-10-6-7-11-16(15)17-12-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3.
What are the key properties of 1-benzylsulfanyl-2-propan-2-ylbenzene?
1-benzylsulfanyl-2-propan-2-ylbenzene has a molecular weight of 242.39 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-2-propan-2-ylbenzene is sourced from PubChem (CID 54415712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).