2-(2-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanol

C17H24O2S2 — CID 79910750

IUPAC2-(2-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanol
SMILESCc1ccccc1SCC(O)C1CCOC2(CCSC2)C1
InChIInChI=1S/C17H24O2S2/c1-13-4-2-3-5-16(13)21-11-15(18)14-6-8-19-17(10-14)7-9-20-12-17/h2-5,14-15,18H,6-12H2,1H3
InChIKeyORXHYZFJMCZCST-UHFFFAOYSA-N
MW324.51 g/mol
LogP3.75
Rot. Bonds4

About 2-(2-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanol

2-(2-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanol (PubChem CID 79910750) has the molecular formula C17H24O2S2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanol.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanol
PubChem CID79910750
Molecular FormulaC17H24O2S2
Molecular Weight324.51 g/mol
Exact Mass324.12
IUPAC Name2-(2-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanol
SMILESCc1ccccc1SCC(O)C1CCOC2(CCSC2)C1
InChIInChI=1S/C17H24O2S2/c1-13-4-2-3-5-16(13)21-11-15(18)14-6-8-19-17(10-14)7-9-20-12-17/h2-5,14-15,18H,6-12H2,1H3
InChIKeyORXHYZFJMCZCST-UHFFFAOYSA-N
XLogP3.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylethanol
CID 79913679
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-phenylpropan-1-ol
CID 79913037
(3,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79912808
2-(2-methoxyphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanol
CID 79909956
2-cyclohexylsulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanol
CID 79921016
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-(oxolan-2-yl)ethanol
CID 79922366
(2-methylfuran-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 113453316
6-oxa-2-thiaspiro[4.5]decan-9-yl(thiophen-3-yl)methanol
CID 79900946
2-ethylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 79921924
(2-ethoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79900352
cyclobutyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79921485
2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1-phenylpropan-1-ol
CID 104846100

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanol?
The IUPAC name of 2-(2-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanol (CID 79910750) is 2-(2-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanol.
What is the SMILES notation for 2-(2-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanol?
The canonical SMILES for 2-(2-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanol is Cc1ccccc1SCC(O)C1CCOC2(CCSC2)C1.
What is the InChIKey of 2-(2-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanol?
The InChIKey is ORXHYZFJMCZCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S2/c1-13-4-2-3-5-16(13)21-11-15(18)14-6-8-19-17(10-14)7-9-20-12-17/h2-5,14-15,18H,6-12H2,1H3.
What are the key properties of 2-(2-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanol?
2-(2-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanol has a molecular weight of 324.51 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanol is sourced from PubChem (CID 79910750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).