(4S,5S,6S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-4-phenyl-6-propan-2-yl-1,3-dioxane

C19H28O2S2 — CID 101077812

IUPAC(4S,5S,6S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-4-phenyl-6-propan-2-yl-1,3-dioxane
SMILESCC(C)[C@@H]1OC(C)(C)O[C@H](c2ccccc2)[C@H]1C1SCCCS1
InChIInChI=1S/C19H28O2S2/c1-13(2)16-15(18-22-11-8-12-23-18)17(21-19(3,4)20-16)14-9-6-5-7-10-14/h5-7,9-10,13,15-18H,8,11-12H2,1-4H3/t15-,16-,17+/m0/s1
InChIKeyLILLLNHOOVPIPK-YESZJQIVSA-N
MW352.57 g/mol
LogP5.35
Rot. Bonds3

About (4S,5S,6S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-4-phenyl-6-propan-2-yl-1,3-dioxane

(4S,5S,6S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-4-phenyl-6-propan-2-yl-1,3-dioxane (PubChem CID 101077812) has the molecular formula C19H28O2S2 and a molecular weight of 352.57 g/mol. Its IUPAC name is (4S,5S,6S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-4-phenyl-6-propan-2-yl-1,3-dioxane.

Molecular Properties

Compound Name(4S,5S,6S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-4-phenyl-6-propan-2-yl-1,3-dioxane
PubChem CID101077812
Molecular FormulaC19H28O2S2
Molecular Weight352.57 g/mol
Exact Mass352.15
IUPAC Name(4S,5S,6S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-4-phenyl-6-propan-2-yl-1,3-dioxane
SMILESCC(C)[C@@H]1OC(C)(C)O[C@H](c2ccccc2)[C@H]1C1SCCCS1
InChIInChI=1S/C19H28O2S2/c1-13(2)16-15(18-22-11-8-12-23-18)17(21-19(3,4)20-16)14-9-6-5-7-10-14/h5-7,9-10,13,15-18H,8,11-12H2,1-4H3/t15-,16-,17+/m0/s1
InChIKeyLILLLNHOOVPIPK-YESZJQIVSA-N
XLogP5.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.57
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5S,6S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-4-phenyl-6-propan-2-yl-1,3-dioxane with MolForge

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Related Compounds

tert-butyl-[[(4R,5S,6R)-6-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane
CID 11421408
methyl (E,4S)-4-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 10062811
(1R)-1-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 10922889
methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate
CID 71088677
(1R)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-6-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol
CID 102307668
(3R)-3-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-3-hydroxy-1-naphthalen-2-ylpropan-1-one
CID 10738299
2-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]ethanol
CID 118151829
(4S,5S)-2-methoxy-2-methyl-4,5-diphenyl-1,3-dioxolane
CID 14972315
[(1S)-1-[(4R,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]ethyl]-dimethyl-phenylsilane
CID 10383520
(4S,5S)-2,2-dimethyl-4-phenyl-5-(2,2,2-trichloroethyl)-1,3-dioxolane
CID 11324334
[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 12023939
2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 562617

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-4-phenyl-6-propan-2-yl-1,3-dioxane?
The IUPAC name of (4S,5S,6S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-4-phenyl-6-propan-2-yl-1,3-dioxane (CID 101077812) is (4S,5S,6S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-4-phenyl-6-propan-2-yl-1,3-dioxane.
What is the SMILES notation for (4S,5S,6S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-4-phenyl-6-propan-2-yl-1,3-dioxane?
The canonical SMILES for (4S,5S,6S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-4-phenyl-6-propan-2-yl-1,3-dioxane is CC(C)[C@@H]1OC(C)(C)O[C@H](c2ccccc2)[C@H]1C1SCCCS1.
What is the InChIKey of (4S,5S,6S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-4-phenyl-6-propan-2-yl-1,3-dioxane?
The InChIKey is LILLLNHOOVPIPK-YESZJQIVSA-N. The full InChI is InChI=1S/C19H28O2S2/c1-13(2)16-15(18-22-11-8-12-23-18)17(21-19(3,4)20-16)14-9-6-5-7-10-14/h5-7,9-10,13,15-18H,8,11-12H2,1-4H3/t15-,16-,17+/m0/s1.
What are the key properties of (4S,5S,6S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-4-phenyl-6-propan-2-yl-1,3-dioxane?
(4S,5S,6S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-4-phenyl-6-propan-2-yl-1,3-dioxane has a molecular weight of 352.57 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-4-phenyl-6-propan-2-yl-1,3-dioxane is sourced from PubChem (CID 101077812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).