(2S,4S,5R)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane

C18H28O2S — CID 10590946

IUPAC(2S,4S,5R)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane
SMILESCCCCCC[C@@H]1O[C@H](C)OC(Sc2ccccc2)[C@@H]1C
InChIInChI=1S/C18H28O2S/c1-4-5-6-10-13-17-14(2)18(20-15(3)19-17)21-16-11-8-7-9-12-16/h7-9,11-12,14-15,17-18H,4-6,10,13H2,1-3H3/t14-,15+,17+,18?/m1/s1
InChIKeyNWTGAHQHSNJSLW-RNDFSMAPSA-N
MW308.49 g/mol
LogP5.47
Rot. Bonds7

About (2S,4S,5R)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane

(2S,4S,5R)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane (PubChem CID 10590946) has the molecular formula C18H28O2S and a molecular weight of 308.49 g/mol. Its IUPAC name is (2S,4S,5R)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane.

Molecular Properties

Compound Name(2S,4S,5R)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane
PubChem CID10590946
Molecular FormulaC18H28O2S
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name(2S,4S,5R)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane
SMILESCCCCCC[C@@H]1O[C@H](C)OC(Sc2ccccc2)[C@@H]1C
InChIInChI=1S/C18H28O2S/c1-4-5-6-10-13-17-14(2)18(20-15(3)19-17)21-16-11-8-7-9-12-16/h7-9,11-12,14-15,17-18H,4-6,10,13H2,1-3H3/t14-,15+,17+,18?/m1/s1
InChIKeyNWTGAHQHSNJSLW-RNDFSMAPSA-N
XLogP5.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4S,5R)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane with MolForge

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Related Compounds

2-Fluoro-4-methoxy-5,6-dimethyl-3-phenylsulfanyloxane
CID 18729283
5-Ethyl-5-fluoro-2-[4-(4-prop-2-enylsulfanylphenyl)cyclohexyl]-1,3-dioxane
CID 118594127
(3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane
CID 174062837
(2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane
CID 10042669
(2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 10471396
(2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane
CID 14106308
(4S,6R)-4-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane
CID 14167471
5-(Methoxymethoxy)undec-1-en-2-ylsulfanylbenzene
CID 14172398
(2R,3S)-6-(benzenesulfonyl)-2-[(2S)-butan-2-yl]-3-methyloxane
CID 14608964
(2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 134878898
(3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane
CID 134886620
(6R)-2,2-dimethyl-4-phenylsulfanyl-6-propan-2-yl-1,3-dioxane
CID 134890527

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane?
The IUPAC name of (2S,4S,5R)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane (CID 10590946) is (2S,4S,5R)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane.
What is the SMILES notation for (2S,4S,5R)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane?
The canonical SMILES for (2S,4S,5R)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane is CCCCCC[C@@H]1O[C@H](C)OC(Sc2ccccc2)[C@@H]1C.
What is the InChIKey of (2S,4S,5R)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane?
The InChIKey is NWTGAHQHSNJSLW-RNDFSMAPSA-N. The full InChI is InChI=1S/C18H28O2S/c1-4-5-6-10-13-17-14(2)18(20-15(3)19-17)21-16-11-8-7-9-12-16/h7-9,11-12,14-15,17-18H,4-6,10,13H2,1-3H3/t14-,15+,17+,18?/m1/s1.
What are the key properties of (2S,4S,5R)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane?
(2S,4S,5R)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane has a molecular weight of 308.49 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane is sourced from PubChem (CID 10590946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).