(2-fluoro-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol

C17H23FO2S — CID 115823530

IUPAC(2-fluoro-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
SMILESCc1ccc(C(O)C2CCOC3(CCSCC3)C2)c(F)c1
InChIInChI=1S/C17H23FO2S/c1-12-2-3-14(15(18)10-12)16(19)13-4-7-20-17(11-13)5-8-21-9-6-17/h2-3,10,13,16,19H,4-9,11H2,1H3
InChIKeyYGEWUFVNOREESI-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.86
Rot. Bonds2

About (2-fluoro-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol

(2-fluoro-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol (PubChem CID 115823530) has the molecular formula C17H23FO2S and a molecular weight of 310.43 g/mol. Its IUPAC name is (2-fluoro-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol.

Molecular Properties

Compound Name(2-fluoro-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
PubChem CID115823530
Molecular FormulaC17H23FO2S
Molecular Weight310.43 g/mol
Exact Mass310.14
IUPAC Name(2-fluoro-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
SMILESCc1ccc(C(O)C2CCOC3(CCSCC3)C2)c(F)c1
InChIInChI=1S/C17H23FO2S/c1-12-2-3-14(15(18)10-12)16(19)13-4-7-20-17(11-13)5-8-21-9-6-17/h2-3,10,13,16,19H,4-9,11H2,1H3
InChIKeyYGEWUFVNOREESI-UHFFFAOYSA-N
XLogP3.86
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-oxa-2-thiaspiro[4.5]decan-9-yl-(2,3,4-trifluorophenyl)methanol
CID 115823440
(2-methoxy-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 115823502
(2-fluoro-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010181
(2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018090
(2-methylfuran-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 113453316
(3-methylfuran-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
CID 104800791
(3,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79912808
(4-methyl-2-pyridinyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79921292
(2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
CID 106859418
(4-fluoro-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 79912706
cyclobutyl-(2-fluoro-4-methylphenyl)methanol
CID 115837888
1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-3-yl)methanol
CID 79900947

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol?
The IUPAC name of (2-fluoro-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol (CID 115823530) is (2-fluoro-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol.
What is the SMILES notation for (2-fluoro-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol?
The canonical SMILES for (2-fluoro-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol is Cc1ccc(C(O)C2CCOC3(CCSCC3)C2)c(F)c1.
What is the InChIKey of (2-fluoro-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol?
The InChIKey is YGEWUFVNOREESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO2S/c1-12-2-3-14(15(18)10-12)16(19)13-4-7-20-17(11-13)5-8-21-9-6-17/h2-3,10,13,16,19H,4-9,11H2,1H3.
What are the key properties of (2-fluoro-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol?
(2-fluoro-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol has a molecular weight of 310.43 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol is sourced from PubChem (CID 115823530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).