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

C19H30O2S — CID 10471396

IUPAC(2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
SMILESCCCCCC[C@H]1C[C@@H](Sc2ccccc2)O[C@@H](C(C)C)O1
InChIInChI=1S/C19H30O2S/c1-4-5-6-8-11-16-14-18(21-19(20-16)15(2)3)22-17-12-9-7-10-13-17/h7,9-10,12-13,15-16,18-19H,4-6,8,11,14H2,1-3H3/t16-,18+,19-/m0/s1
InChIKeyJKKCWPNFPRWGRN-UHOSZYNNSA-N
MW322.51 g/mol
LogP5.86
Rot. Bonds8

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

(2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane (PubChem CID 10471396) has the molecular formula C19H30O2S and a molecular weight of 322.51 g/mol. Its IUPAC name is (2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane.

Molecular Properties

Compound Name(2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
PubChem CID10471396
Molecular FormulaC19H30O2S
Molecular Weight322.51 g/mol
Exact Mass322.20
IUPAC Name(2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
SMILESCCCCCC[C@H]1C[C@@H](Sc2ccccc2)O[C@@H](C(C)C)O1
InChIInChI=1S/C19H30O2S/c1-4-5-6-8-11-16-14-18(21-19(20-16)15(2)3)22-17-12-9-7-10-13-17/h7,9-10,12-13,15-16,18-19H,4-6,8,11,14H2,1-3H3/t16-,18+,19-/m0/s1
InChIKeyJKKCWPNFPRWGRN-UHOSZYNNSA-N
XLogP5.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 55.86
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-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane with MolForge

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Related Compounds

6-Methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane
CID 71597172
(2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane
CID 10042669
(2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane
CID 10902799
2-[10-Methoxy-10-(phenylsulfanyl)decyl]-2-methyl-1,3-dioxolane
CID 13215969
2-{[5-Methoxy-5-(phenylsulfanyl)pentyl]oxy}oxane
CID 13215970
(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
(2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 134878898
(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
(4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane
CID 134936782
(4S)-2,2,4-trimethyl-6-phenylsulfanyl-1,3-dioxane
CID 134986391

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane?
The IUPAC name of (2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane (CID 10471396) is (2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane.
What is the SMILES notation for (2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane?
The canonical SMILES for (2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane is CCCCCC[C@H]1C[C@@H](Sc2ccccc2)O[C@@H](C(C)C)O1.
What is the InChIKey of (2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane?
The InChIKey is JKKCWPNFPRWGRN-UHOSZYNNSA-N. The full InChI is InChI=1S/C19H30O2S/c1-4-5-6-8-11-16-14-18(21-19(20-16)15(2)3)22-17-12-9-7-10-13-17/h7,9-10,12-13,15-16,18-19H,4-6,8,11,14H2,1-3H3/t16-,18+,19-/m0/s1.
What are the key properties of (2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane?
(2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane has a molecular weight of 322.51 g/mol, XLogP of 5.86, 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-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane is sourced from PubChem (CID 10471396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).