2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene

C18H22OS — CID 126677080

IUPAC2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene
SMILESCSc1ccc(OCc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C18H22OS/c1-18(2,3)16-12-15(20-4)10-11-17(16)19-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3
InChIKeyJNKPVKAMNNCVPV-UHFFFAOYSA-N
MW286.44 g/mol
LogP5.28
Rot. Bonds4

About 2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene

2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene (PubChem CID 126677080) has the molecular formula C18H22OS and a molecular weight of 286.44 g/mol. Its IUPAC name is 2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene.

Molecular Properties

Compound Name2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene
PubChem CID126677080
Molecular FormulaC18H22OS
Molecular Weight286.44 g/mol
Exact Mass286.14
IUPAC Name2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene
SMILESCSc1ccc(OCc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C18H22OS/c1-18(2,3)16-12-15(20-4)10-11-17(16)19-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3
InChIKeyJNKPVKAMNNCVPV-UHFFFAOYSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.44
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-tert-butyl-4-phenylmethoxyphenyl)acetonitrile
CID 129322944
1-tert-butyl-2-phenylmethoxybenzene;formaldehyde
CID 174659745
4-bromo-1-tert-butyl-2-phenylmethoxybenzene
CID 90310776
2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropan-1-ol
CID 59544164
4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 166456071
1-[5-tert-butyl-2,4-bis(phenylmethoxy)phenyl]ethanone
CID 24773453
1,2-difluoro-3-methylsulfanyl-4-phenylmethoxybenzene
CID 171368097
1,3-difluoro-2-methylsulfanyl-4-phenylmethoxybenzene
CID 164892505
2-bromo-4-tert-butyl-1-phenylmethoxybenzene
CID 15152030
4-[(Z)-3-(5-methylsulfanyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoic acid
CID 70346049
[(6Z)-6-[amino-(4-methylsulfanyl-2-phenylmethoxyphenyl)methylidene]cyclohexa-2,4-dien-1-ylidene]methanediamine
CID 174306822
2-fluoro-1-methoxy-3-methylsulfanyl-4-phenylmethoxybenzene
CID 164893709

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene?
The IUPAC name of 2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene (CID 126677080) is 2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene.
What is the SMILES notation for 2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene?
The canonical SMILES for 2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene is CSc1ccc(OCc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene?
The InChIKey is JNKPVKAMNNCVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS/c1-18(2,3)16-12-15(20-4)10-11-17(16)19-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3.
What are the key properties of 2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene?
2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene has a molecular weight of 286.44 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene is sourced from PubChem (CID 126677080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).