ethane;1-[(2R)-2-methylbutoxy]-4-methylsulfinylbenzene

C16H30O2S — CID 143417724

IUPACethane;1-[(2R)-2-methylbutoxy]-4-methylsulfinylbenzene
SMILESCC.CC.CC[C@@H](C)COc1ccc(S(C)=O)cc1
InChIInChI=1S/C12H18O2S.2C2H6/c1-4-10(2)9-14-11-5-7-12(8-6-11)15(3)13;2*1-2/h5-8,10H,4,9H2,1-3H3;2*1-2H3/t10-,15?;;/m1../s1
InChIKeyYJSMNJSMTBXNPF-QLHUEOJGSA-N
MW286.48 g/mol
LogP4.90
Rot. Bonds5

About ethane;1-[(2R)-2-methylbutoxy]-4-methylsulfinylbenzene

ethane;1-[(2R)-2-methylbutoxy]-4-methylsulfinylbenzene (PubChem CID 143417724) has the molecular formula C16H30O2S and a molecular weight of 286.48 g/mol. Its IUPAC name is ethane;1-[(2R)-2-methylbutoxy]-4-methylsulfinylbenzene.

Molecular Properties

Compound Nameethane;1-[(2R)-2-methylbutoxy]-4-methylsulfinylbenzene
PubChem CID143417724
Molecular FormulaC16H30O2S
Molecular Weight286.48 g/mol
Exact Mass286.20
IUPAC Nameethane;1-[(2R)-2-methylbutoxy]-4-methylsulfinylbenzene
SMILESCC.CC.CC[C@@H](C)COc1ccc(S(C)=O)cc1
InChIInChI=1S/C12H18O2S.2C2H6/c1-4-10(2)9-14-11-5-7-12(8-6-11)15(3)13;2*1-2/h5-8,10H,4,9H2,1-3H3;2*1-2H3/t10-,15?;;/m1../s1
InChIKeyYJSMNJSMTBXNPF-QLHUEOJGSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(2R)-2-methylbutoxy]-4-methylsulfinylbenzene?
The IUPAC name of ethane;1-[(2R)-2-methylbutoxy]-4-methylsulfinylbenzene (CID 143417724) is ethane;1-[(2R)-2-methylbutoxy]-4-methylsulfinylbenzene.
What is the SMILES notation for ethane;1-[(2R)-2-methylbutoxy]-4-methylsulfinylbenzene?
The canonical SMILES for ethane;1-[(2R)-2-methylbutoxy]-4-methylsulfinylbenzene is CC.CC.CC[C@@H](C)COc1ccc(S(C)=O)cc1.
What is the InChIKey of ethane;1-[(2R)-2-methylbutoxy]-4-methylsulfinylbenzene?
The InChIKey is YJSMNJSMTBXNPF-QLHUEOJGSA-N. The full InChI is InChI=1S/C12H18O2S.2C2H6/c1-4-10(2)9-14-11-5-7-12(8-6-11)15(3)13;2*1-2/h5-8,10H,4,9H2,1-3H3;2*1-2H3/t10-,15?;;/m1../s1.
What are the key properties of ethane;1-[(2R)-2-methylbutoxy]-4-methylsulfinylbenzene?
ethane;1-[(2R)-2-methylbutoxy]-4-methylsulfinylbenzene has a molecular weight of 286.48 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2R)-2-methylbutoxy]-4-methylsulfinylbenzene is sourced from PubChem (CID 143417724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).