(4S,5S,6R)-5-bromo-4-butyl-2,2-dimethyl-6-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxane

C18H27BrO3S — CID 12000407

IUPAC(4S,5S,6R)-5-bromo-4-butyl-2,2-dimethyl-6-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxane
SMILESCCCC[C@@H]1OC(C)(C)O[C@H](C[S@@](=O)c2ccc(C)cc2)[C@H]1Br
InChIInChI=1S/C18H27BrO3S/c1-5-6-7-15-17(19)16(22-18(3,4)21-15)12-23(20)14-10-8-13(2)9-11-14/h8-11,15-17H,5-7,12H2,1-4H3/t15-,16+,17-,23+/m0/s1
InChIKeyLFDLVXAFNCEWIC-OIMWQHCXSA-N
MW403.38 g/mol
LogP4.58
Rot. Bonds6

About (4S,5S,6R)-5-bromo-4-butyl-2,2-dimethyl-6-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxane

(4S,5S,6R)-5-bromo-4-butyl-2,2-dimethyl-6-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxane (PubChem CID 12000407) has the molecular formula C18H27BrO3S and a molecular weight of 403.38 g/mol. Its IUPAC name is (4S,5S,6R)-5-bromo-4-butyl-2,2-dimethyl-6-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxane.

Molecular Properties

Compound Name(4S,5S,6R)-5-bromo-4-butyl-2,2-dimethyl-6-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxane
PubChem CID12000407
Molecular FormulaC18H27BrO3S
Molecular Weight403.38 g/mol
Exact Mass402.09
IUPAC Name(4S,5S,6R)-5-bromo-4-butyl-2,2-dimethyl-6-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxane
SMILESCCCC[C@@H]1OC(C)(C)O[C@H](C[S@@](=O)c2ccc(C)cc2)[C@H]1Br
InChIInChI=1S/C18H27BrO3S/c1-5-6-7-15-17(19)16(22-18(3,4)21-15)12-23(20)14-10-8-13(2)9-11-14/h8-11,15-17H,5-7,12H2,1-4H3/t15-,16+,17-,23+/m0/s1
InChIKeyLFDLVXAFNCEWIC-OIMWQHCXSA-N
XLogP4.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-5-bromo-4-butyl-2,2-dimethyl-6-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxane?
The IUPAC name of (4S,5S,6R)-5-bromo-4-butyl-2,2-dimethyl-6-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxane (CID 12000407) is (4S,5S,6R)-5-bromo-4-butyl-2,2-dimethyl-6-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxane.
What is the SMILES notation for (4S,5S,6R)-5-bromo-4-butyl-2,2-dimethyl-6-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxane?
The canonical SMILES for (4S,5S,6R)-5-bromo-4-butyl-2,2-dimethyl-6-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxane is CCCC[C@@H]1OC(C)(C)O[C@H](C[S@@](=O)c2ccc(C)cc2)[C@H]1Br.
What is the InChIKey of (4S,5S,6R)-5-bromo-4-butyl-2,2-dimethyl-6-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxane?
The InChIKey is LFDLVXAFNCEWIC-OIMWQHCXSA-N. The full InChI is InChI=1S/C18H27BrO3S/c1-5-6-7-15-17(19)16(22-18(3,4)21-15)12-23(20)14-10-8-13(2)9-11-14/h8-11,15-17H,5-7,12H2,1-4H3/t15-,16+,17-,23+/m0/s1.
What are the key properties of (4S,5S,6R)-5-bromo-4-butyl-2,2-dimethyl-6-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxane?
(4S,5S,6R)-5-bromo-4-butyl-2,2-dimethyl-6-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxane has a molecular weight of 403.38 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-5-bromo-4-butyl-2,2-dimethyl-6-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxane is sourced from PubChem (CID 12000407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).