(6-ethylsulfanyl-2-oxooxathian-6-yl)-phenylmethanol

C13H18O3S2 — CID 85168641

IUPAC(6-ethylsulfanyl-2-oxooxathian-6-yl)-phenylmethanol
SMILESCCSC1(C(O)c2ccccc2)CCCS(=O)O1
InChIInChI=1S/C13H18O3S2/c1-2-17-13(9-6-10-18(15)16-13)12(14)11-7-4-3-5-8-11/h3-5,7-8,12,14H,2,6,9-10H2,1H3
InChIKeyZQNQEVVTGXLHCT-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.64
Rot. Bonds4

About (6-ethylsulfanyl-2-oxooxathian-6-yl)-phenylmethanol

(6-ethylsulfanyl-2-oxooxathian-6-yl)-phenylmethanol (PubChem CID 85168641) has the molecular formula C13H18O3S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (6-ethylsulfanyl-2-oxooxathian-6-yl)-phenylmethanol.

Molecular Properties

Compound Name(6-ethylsulfanyl-2-oxooxathian-6-yl)-phenylmethanol
PubChem CID85168641
Molecular FormulaC13H18O3S2
Molecular Weight286.42 g/mol
Exact Mass286.07
IUPAC Name(6-ethylsulfanyl-2-oxooxathian-6-yl)-phenylmethanol
SMILESCCSC1(C(O)c2ccccc2)CCCS(=O)O1
InChIInChI=1S/C13H18O3S2/c1-2-17-13(9-6-10-18(15)16-13)12(14)11-7-4-3-5-8-11/h3-5,7-8,12,14H,2,6,9-10H2,1H3
InChIKeyZQNQEVVTGXLHCT-UHFFFAOYSA-N
XLogP2.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-ethylsulfanyl-2-oxooxathian-6-yl)-phenylmethanol?
The IUPAC name of (6-ethylsulfanyl-2-oxooxathian-6-yl)-phenylmethanol (CID 85168641) is (6-ethylsulfanyl-2-oxooxathian-6-yl)-phenylmethanol.
What is the SMILES notation for (6-ethylsulfanyl-2-oxooxathian-6-yl)-phenylmethanol?
The canonical SMILES for (6-ethylsulfanyl-2-oxooxathian-6-yl)-phenylmethanol is CCSC1(C(O)c2ccccc2)CCCS(=O)O1.
What is the InChIKey of (6-ethylsulfanyl-2-oxooxathian-6-yl)-phenylmethanol?
The InChIKey is ZQNQEVVTGXLHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S2/c1-2-17-13(9-6-10-18(15)16-13)12(14)11-7-4-3-5-8-11/h3-5,7-8,12,14H,2,6,9-10H2,1H3.
What are the key properties of (6-ethylsulfanyl-2-oxooxathian-6-yl)-phenylmethanol?
(6-ethylsulfanyl-2-oxooxathian-6-yl)-phenylmethanol has a molecular weight of 286.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethylsulfanyl-2-oxooxathian-6-yl)-phenylmethanol is sourced from PubChem (CID 85168641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).