1-benzylsulfanyl-2-(2-methylpropyl)benzene

C17H20S — CID 57222449

IUPAC1-benzylsulfanyl-2-(2-methylpropyl)benzene
SMILESCC(C)Cc1ccccc1SCc1ccccc1
InChIInChI=1S/C17H20S/c1-14(2)12-16-10-6-7-11-17(16)18-13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
InChIKeyKYDJPLOJKLTFPV-UHFFFAOYSA-N
MW256.41 g/mol
LogP5.18
Rot. Bonds5

About 1-benzylsulfanyl-2-(2-methylpropyl)benzene

1-benzylsulfanyl-2-(2-methylpropyl)benzene (PubChem CID 57222449) has the molecular formula C17H20S and a molecular weight of 256.41 g/mol. Its IUPAC name is 1-benzylsulfanyl-2-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-benzylsulfanyl-2-(2-methylpropyl)benzene
PubChem CID57222449
Molecular FormulaC17H20S
Molecular Weight256.41 g/mol
Exact Mass256.13
IUPAC Name1-benzylsulfanyl-2-(2-methylpropyl)benzene
SMILESCC(C)Cc1ccccc1SCc1ccccc1
InChIInChI=1S/C17H20S/c1-14(2)12-16-10-6-7-11-17(16)18-13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
InChIKeyKYDJPLOJKLTFPV-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.41
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-1-(2-benzylsulfanylphenyl)propan-2-amine
CID 124557626
1-benzylsulfanyl-2-(2-benzylsulfanylphenyl)benzene
CID 5199420
1-benzylsulfanyl-2-propan-2-ylbenzene
CID 54415712
ethane;1-(2-methylpropyl)-2-methylsulfanylbenzene
CID 177025711
(1R)-1-(2-benzylsulfanylphenyl)ethanol
CID 63812589
1,2-bis(2-methylpropyl)benzene;hydrate
CID 172819121
1-(2-benzylsulfanyl-5-chlorophenyl)propan-2-amine
CID 114865844
ethane;2-methylpropylbenzene
CID 162200929
N-[(2-benzylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 63806799
2-benzylsulfanyl-6-ethylbenzoic acid
CID 174351010
1-benzylsulfanyl-2-chloro-3-methylbenzene
CID 138676807
acetaldehyde;1-benzylsulfanyl-2-methylbenzene
CID 142946085

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-2-(2-methylpropyl)benzene?
The IUPAC name of 1-benzylsulfanyl-2-(2-methylpropyl)benzene (CID 57222449) is 1-benzylsulfanyl-2-(2-methylpropyl)benzene.
What is the SMILES notation for 1-benzylsulfanyl-2-(2-methylpropyl)benzene?
The canonical SMILES for 1-benzylsulfanyl-2-(2-methylpropyl)benzene is CC(C)Cc1ccccc1SCc1ccccc1.
What is the InChIKey of 1-benzylsulfanyl-2-(2-methylpropyl)benzene?
The InChIKey is KYDJPLOJKLTFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20S/c1-14(2)12-16-10-6-7-11-17(16)18-13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 1-benzylsulfanyl-2-(2-methylpropyl)benzene?
1-benzylsulfanyl-2-(2-methylpropyl)benzene has a molecular weight of 256.41 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-2-(2-methylpropyl)benzene is sourced from PubChem (CID 57222449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).