[(1S,4R)-4-(phenylsulfanylmethyl)-2,3-dioxaspiro[4.5]decan-1-yl]methanol

C16H22O3S — CID 135068801

IUPAC[(1S,4R)-4-(phenylsulfanylmethyl)-2,3-dioxaspiro[4.5]decan-1-yl]methanol
SMILESOC[C@H]1OO[C@@H](CSc2ccccc2)C12CCCCC2
InChIInChI=1S/C16H22O3S/c17-11-14-16(9-5-2-6-10-16)15(19-18-14)12-20-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,17H,2,5-6,9-12H2/t14-,15+/m1/s1
InChIKeyQBYMJPHSMYAIBW-CABCVRRESA-N
MW294.42 g/mol
LogP3.42
Rot. Bonds4

About [(1S,4R)-4-(phenylsulfanylmethyl)-2,3-dioxaspiro[4.5]decan-1-yl]methanol

[(1S,4R)-4-(phenylsulfanylmethyl)-2,3-dioxaspiro[4.5]decan-1-yl]methanol (PubChem CID 135068801) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is [(1S,4R)-4-(phenylsulfanylmethyl)-2,3-dioxaspiro[4.5]decan-1-yl]methanol.

Molecular Properties

Compound Name[(1S,4R)-4-(phenylsulfanylmethyl)-2,3-dioxaspiro[4.5]decan-1-yl]methanol
PubChem CID135068801
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name[(1S,4R)-4-(phenylsulfanylmethyl)-2,3-dioxaspiro[4.5]decan-1-yl]methanol
SMILESOC[C@H]1OO[C@@H](CSc2ccccc2)C12CCCCC2
InChIInChI=1S/C16H22O3S/c17-11-14-16(9-5-2-6-10-16)15(19-18-14)12-20-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,17H,2,5-6,9-12H2/t14-,15+/m1/s1
InChIKeyQBYMJPHSMYAIBW-CABCVRRESA-N
XLogP3.42
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 10912935
1-(1-Phenylsulfanylcyclopentyl)propane-1,3-diol
CID 10956055
1-(1-Phenylsulfanylcyclohexyl)butane-1,4-diol
CID 11242975
(1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol
CID 13394954
(2S)-5-phenyl-1-phenylsulfanylpentan-2-ol
CID 13439565
(1S,2S)-2-methyl-1-(1-phenylsulfanylcyclohexyl)propane-1,3-diol
CID 13542714
1-Cyclohexyl-2-methoxy-2-(phenylsulfanyl)ethanol
CID 14227217
(2S,3R)-1-phenyl-2-phenylsulfanylhexan-3-ol
CID 15257351
3-[(1R,2R,4S,5S)-4-(2-hydroxyethyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol
CID 15429828
(2S,3S)-1-phenyl-2-phenylsulfanylhexan-3-ol
CID 135000216
(1S,2R)-1-cyclohexyl-2-phenylsulfanylpent-4-en-1-ol
CID 135043545
2-[(3S,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]propan-2-ol
CID 135067881

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-(phenylsulfanylmethyl)-2,3-dioxaspiro[4.5]decan-1-yl]methanol?
The IUPAC name of [(1S,4R)-4-(phenylsulfanylmethyl)-2,3-dioxaspiro[4.5]decan-1-yl]methanol (CID 135068801) is [(1S,4R)-4-(phenylsulfanylmethyl)-2,3-dioxaspiro[4.5]decan-1-yl]methanol.
What is the SMILES notation for [(1S,4R)-4-(phenylsulfanylmethyl)-2,3-dioxaspiro[4.5]decan-1-yl]methanol?
The canonical SMILES for [(1S,4R)-4-(phenylsulfanylmethyl)-2,3-dioxaspiro[4.5]decan-1-yl]methanol is OC[C@H]1OO[C@@H](CSc2ccccc2)C12CCCCC2.
What is the InChIKey of [(1S,4R)-4-(phenylsulfanylmethyl)-2,3-dioxaspiro[4.5]decan-1-yl]methanol?
The InChIKey is QBYMJPHSMYAIBW-CABCVRRESA-N. The full InChI is InChI=1S/C16H22O3S/c17-11-14-16(9-5-2-6-10-16)15(19-18-14)12-20-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,17H,2,5-6,9-12H2/t14-,15+/m1/s1.
What are the key properties of [(1S,4R)-4-(phenylsulfanylmethyl)-2,3-dioxaspiro[4.5]decan-1-yl]methanol?
[(1S,4R)-4-(phenylsulfanylmethyl)-2,3-dioxaspiro[4.5]decan-1-yl]methanol has a molecular weight of 294.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-(phenylsulfanylmethyl)-2,3-dioxaspiro[4.5]decan-1-yl]methanol is sourced from PubChem (CID 135068801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).