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

C21H34O2S — CID 134878898

IUPAC(2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
SMILESCCCCCC[C@@]1(C)C[C@@](C)(Sc2ccccc2)O[C@@H](C(C)C)O1
InChIInChI=1S/C21H34O2S/c1-6-7-8-12-15-20(4)16-21(5,23-19(22-20)17(2)3)24-18-13-10-9-11-14-18/h9-11,13-14,17,19H,6-8,12,15-16H2,1-5H3/t19-,20-,21+/m0/s1
InChIKeyMYGDBFRDZYXGLC-PCCBWWKXSA-N
MW350.57 g/mol
LogP6.64
Rot. Bonds8

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

(2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane (PubChem CID 134878898) has the molecular formula C21H34O2S and a molecular weight of 350.57 g/mol. Its IUPAC name is (2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane.

Molecular Properties

Compound Name(2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
PubChem CID134878898
Molecular FormulaC21H34O2S
Molecular Weight350.57 g/mol
Exact Mass350.23
IUPAC Name(2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
SMILESCCCCCC[C@@]1(C)C[C@@](C)(Sc2ccccc2)O[C@@H](C(C)C)O1
InChIInChI=1S/C21H34O2S/c1-6-7-8-12-15-20(4)16-21(5,23-19(22-20)17(2)3)24-18-13-10-9-11-14-18/h9-11,13-14,17,19H,6-8,12,15-16H2,1-5H3/t19-,20-,21+/m0/s1
InChIKeyMYGDBFRDZYXGLC-PCCBWWKXSA-N
XLogP6.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.57
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(6R)-2,2-dimethyl-4-phenylsulfanyl-6-propan-2-yl-1,3-dioxane
CID 134890527
3-Methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane
CID 134928791
(2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane
CID 135048532
(2R,4S,5S,6S)-4-[(2S,4R,5S)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane
CID 135050688
(6S)-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyl-2-propan-2-yloxane
CID 135050719
2-[(4Z,7R)-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundeca-4,9-dienoxy]oxane
CID 146018142
4-(1-Ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)butan-1-ol
CID 15456612
5-(1-Ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)pentan-1-ol
CID 15456613
4-(1-Phenylsulfanylcyclohexyl)-1,3-dioxan-2-one
CID 11335332
3-Methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane
CID 11617800

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane?
The IUPAC name of (2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane (CID 134878898) is (2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane.
What is the SMILES notation for (2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane?
The canonical SMILES for (2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane is CCCCCC[C@@]1(C)C[C@@](C)(Sc2ccccc2)O[C@@H](C(C)C)O1.
What is the InChIKey of (2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane?
The InChIKey is MYGDBFRDZYXGLC-PCCBWWKXSA-N. The full InChI is InChI=1S/C21H34O2S/c1-6-7-8-12-15-20(4)16-21(5,23-19(22-20)17(2)3)24-18-13-10-9-11-14-18/h9-11,13-14,17,19H,6-8,12,15-16H2,1-5H3/t19-,20-,21+/m0/s1.
What are the key properties of (2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane?
(2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane has a molecular weight of 350.57 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane is sourced from PubChem (CID 134878898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).