1-tert-butyl-3-ethyl-5-methylsulfanylbenzene

C13H20S — CID 166752688

IUPAC1-tert-butyl-3-ethyl-5-methylsulfanylbenzene
SMILESCCc1cc(SC)cc(C(C)(C)C)c1
InChIInChI=1S/C13H20S/c1-6-10-7-11(13(2,3)4)9-12(8-10)14-5/h7-9H,6H2,1-5H3
InChIKeyKHZYFRFYUOJLBC-UHFFFAOYSA-N
MW208.37 g/mol
LogP4.27
Rot. Bonds2

About 1-tert-butyl-3-ethyl-5-methylsulfanylbenzene

1-tert-butyl-3-ethyl-5-methylsulfanylbenzene (PubChem CID 166752688) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-5-methylsulfanylbenzene.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-5-methylsulfanylbenzene
PubChem CID166752688
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name1-tert-butyl-3-ethyl-5-methylsulfanylbenzene
SMILESCCc1cc(SC)cc(C(C)(C)C)c1
InChIInChI=1S/C13H20S/c1-6-10-7-11(13(2,3)4)9-12(8-10)14-5/h7-9H,6H2,1-5H3
InChIKeyKHZYFRFYUOJLBC-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzene, 1-methyl-3-(methylthio)-
CID 21005
4-Tert-butylphenyl methyl sulfide
CID 138968
2,6-Dimethylthioanisole
CID 525338
3,5-Dimethylbenzenethiol
CID 117548
Benzene, 1-(ethylthio)-3-methyl-
CID 141922
Benzene, 1-methyl-3-(2-propenylthio)-
CID 97311
(4'-Fluorobiphenyl-3-yl)(methyl)sulfane
CID 44392656
1-(Methylsulfanyl)-4-(propan-2-yl)benzene
CID 252314
3,5-Dimethylthioanisole
CID 2758662
3-tert-Butylthiophenol
CID 19000354
3,4-Dimethylthioanisole
CID 2758661
2,3-Dimethylphenyl methyl sulfide
CID 21485303

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-5-methylsulfanylbenzene?
The IUPAC name of 1-tert-butyl-3-ethyl-5-methylsulfanylbenzene (CID 166752688) is 1-tert-butyl-3-ethyl-5-methylsulfanylbenzene.
What is the SMILES notation for 1-tert-butyl-3-ethyl-5-methylsulfanylbenzene?
The canonical SMILES for 1-tert-butyl-3-ethyl-5-methylsulfanylbenzene is CCc1cc(SC)cc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-ethyl-5-methylsulfanylbenzene?
The InChIKey is KHZYFRFYUOJLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S/c1-6-10-7-11(13(2,3)4)9-12(8-10)14-5/h7-9H,6H2,1-5H3.
What are the key properties of 1-tert-butyl-3-ethyl-5-methylsulfanylbenzene?
1-tert-butyl-3-ethyl-5-methylsulfanylbenzene has a molecular weight of 208.37 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-5-methylsulfanylbenzene is sourced from PubChem (CID 166752688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).