(3,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol

C17H24O2S — CID 79912808

IUPAC(3,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
SMILESCc1ccc(C(O)C2CCOC3(CCSC3)C2)cc1C
InChIInChI=1S/C17H24O2S/c1-12-3-4-14(9-13(12)2)16(18)15-5-7-19-17(10-15)6-8-20-11-17/h3-4,9,15-16,18H,5-8,10-11H2,1-2H3
InChIKeyCAKXVZOMBWINLG-UHFFFAOYSA-N
MW292.44 g/mol
LogP3.64
Rot. Bonds2

About (3,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol

(3,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol (PubChem CID 79912808) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
PubChem CID79912808
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name(3,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
SMILESCc1ccc(C(O)C2CCOC3(CCSC3)C2)cc1C
InChIInChI=1S/C17H24O2S/c1-12-3-4-14(9-13(12)2)16(18)15-5-7-19-17(10-15)6-8-20-11-17/h3-4,9,15-16,18H,5-8,10-11H2,1-2H3
InChIKeyCAKXVZOMBWINLG-UHFFFAOYSA-N
XLogP3.64
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dimethylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 79912699
(3,4-dichlorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79899757
(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-methoxy-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 115823502
(4-methyl-2-pyridinyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79921292
(2-cyclopropylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79971399
6-oxa-2-thiaspiro[4.5]decan-9-yl-(2,3,4-trifluorophenyl)methanol
CID 115823440
(1,5-dimethylpyrazol-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79912631
(4-fluoro-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 79912706
(5-chlorofuran-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 106693916
(4-bromo-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 81447084

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol?
The IUPAC name of (3,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol (CID 79912808) is (3,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol.
What is the SMILES notation for (3,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol?
The canonical SMILES for (3,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol is Cc1ccc(C(O)C2CCOC3(CCSC3)C2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol?
The InChIKey is CAKXVZOMBWINLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-12-3-4-14(9-13(12)2)16(18)15-5-7-19-17(10-15)6-8-20-11-17/h3-4,9,15-16,18H,5-8,10-11H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol?
(3,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol has a molecular weight of 292.44 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol is sourced from PubChem (CID 79912808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).