1-tert-butyl-3-ethylsulfinylbenzene

C12H18OS — CID 13237369

IUPAC1-tert-butyl-3-ethylsulfinylbenzene
SMILESCCS(=O)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C12H18OS/c1-5-14(13)11-8-6-7-10(9-11)12(2,3)4/h6-9H,5H2,1-4H3
InChIKeyCDVSBNHCSJRXMR-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.11
Rot. Bonds2

About 1-tert-butyl-3-ethylsulfinylbenzene

1-tert-butyl-3-ethylsulfinylbenzene (PubChem CID 13237369) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 1-tert-butyl-3-ethylsulfinylbenzene.

Molecular Properties

Compound Name1-tert-butyl-3-ethylsulfinylbenzene
PubChem CID13237369
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name1-tert-butyl-3-ethylsulfinylbenzene
SMILESCCS(=O)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C12H18OS/c1-5-14(13)11-8-6-7-10(9-11)12(2,3)4/h6-9H,5H2,1-4H3
InChIKeyCDVSBNHCSJRXMR-UHFFFAOYSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethylsulfinylbenzene?
The IUPAC name of 1-tert-butyl-3-ethylsulfinylbenzene (CID 13237369) is 1-tert-butyl-3-ethylsulfinylbenzene.
What is the SMILES notation for 1-tert-butyl-3-ethylsulfinylbenzene?
The canonical SMILES for 1-tert-butyl-3-ethylsulfinylbenzene is CCS(=O)c1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-ethylsulfinylbenzene?
The InChIKey is CDVSBNHCSJRXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-5-14(13)11-8-6-7-10(9-11)12(2,3)4/h6-9H,5H2,1-4H3.
What are the key properties of 1-tert-butyl-3-ethylsulfinylbenzene?
1-tert-butyl-3-ethylsulfinylbenzene has a molecular weight of 210.34 g/mol, XLogP of 3.11, 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-ethylsulfinylbenzene is sourced from PubChem (CID 13237369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).