1-tert-butyl-2-(cyclohexylsulfanylmethyl)benzene

C17H26S — CID 58982627

IUPAC1-tert-butyl-2-(cyclohexylsulfanylmethyl)benzene
SMILESCC(C)(C)c1ccccc1CSC1CCCCC1
InChIInChI=1S/C17H26S/c1-17(2,3)16-12-8-7-9-14(16)13-18-15-10-5-4-6-11-15/h7-9,12,15H,4-6,10-11,13H2,1-3H3
InChIKeyLPEVUVWLQNPPEK-UHFFFAOYSA-N
MW262.46 g/mol
LogP5.55
Rot. Bonds3

About 1-tert-butyl-2-(cyclohexylsulfanylmethyl)benzene

1-tert-butyl-2-(cyclohexylsulfanylmethyl)benzene (PubChem CID 58982627) has the molecular formula C17H26S and a molecular weight of 262.46 g/mol. Its IUPAC name is 1-tert-butyl-2-(cyclohexylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-2-(cyclohexylsulfanylmethyl)benzene
PubChem CID58982627
Molecular FormulaC17H26S
Molecular Weight262.46 g/mol
Exact Mass262.18
IUPAC Name1-tert-butyl-2-(cyclohexylsulfanylmethyl)benzene
SMILESCC(C)(C)c1ccccc1CSC1CCCCC1
InChIInChI=1S/C17H26S/c1-17(2,3)16-12-8-7-9-14(16)13-18-15-10-5-4-6-11-15/h7-9,12,15H,4-6,10-11,13H2,1-3H3
InChIKeyLPEVUVWLQNPPEK-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.46
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(cyclohexylsulfanylmethyl)benzene?
The IUPAC name of 1-tert-butyl-2-(cyclohexylsulfanylmethyl)benzene (CID 58982627) is 1-tert-butyl-2-(cyclohexylsulfanylmethyl)benzene.
What is the SMILES notation for 1-tert-butyl-2-(cyclohexylsulfanylmethyl)benzene?
The canonical SMILES for 1-tert-butyl-2-(cyclohexylsulfanylmethyl)benzene is CC(C)(C)c1ccccc1CSC1CCCCC1.
What is the InChIKey of 1-tert-butyl-2-(cyclohexylsulfanylmethyl)benzene?
The InChIKey is LPEVUVWLQNPPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26S/c1-17(2,3)16-12-8-7-9-14(16)13-18-15-10-5-4-6-11-15/h7-9,12,15H,4-6,10-11,13H2,1-3H3.
What are the key properties of 1-tert-butyl-2-(cyclohexylsulfanylmethyl)benzene?
1-tert-butyl-2-(cyclohexylsulfanylmethyl)benzene has a molecular weight of 262.46 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(cyclohexylsulfanylmethyl)benzene is sourced from PubChem (CID 58982627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).