(5R)-2,2,4,4-tetramethyl-5-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-1,3-dioxolane

C19H28O2S — CID 11186293

IUPAC(5R)-2,2,4,4-tetramethyl-5-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-1,3-dioxolane
SMILESC/C(=C\CSc1ccccc1)CC[C@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C19H28O2S/c1-15(13-14-22-16-9-7-6-8-10-16)11-12-17-18(2,3)21-19(4,5)20-17/h6-10,13,17H,11-12,14H2,1-5H3/b15-13+/t17-/m1/s1
InChIKeyUUFPKMSRKMKOPV-LCJXNMAOSA-N
MW320.50 g/mol
LogP5.44
Rot. Bonds6

About (5R)-2,2,4,4-tetramethyl-5-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-1,3-dioxolane

(5R)-2,2,4,4-tetramethyl-5-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-1,3-dioxolane (PubChem CID 11186293) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is (5R)-2,2,4,4-tetramethyl-5-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-1,3-dioxolane.

Molecular Properties

Compound Name(5R)-2,2,4,4-tetramethyl-5-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-1,3-dioxolane
PubChem CID11186293
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name(5R)-2,2,4,4-tetramethyl-5-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-1,3-dioxolane
SMILESC/C(=C\CSc1ccccc1)CC[C@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C19H28O2S/c1-15(13-14-22-16-9-7-6-8-10-16)11-12-17-18(2,3)21-19(4,5)20-17/h6-10,13,17H,11-12,14H2,1-5H3/b15-13+/t17-/m1/s1
InChIKeyUUFPKMSRKMKOPV-LCJXNMAOSA-N
XLogP5.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R)-2,2,4,4-tetramethyl-5-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-1,3-dioxolane with MolForge

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Related Compounds

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
6-Methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane
CID 71597172
6-Methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane
CID 71597173
8-(2-Phenylsulfanylethenylidene)-1,4-dioxaspiro[4.5]decane
CID 86208240
3-Methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 11702072
2,2-Dimethyl-5-(phenylthio)tetrahydrofuran
CID 361780
(3'S,10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 5467538
(3'S,3'aR,10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 11970007
Oxirane, 2,2-dimethyl-3-[3,7-dimethyl-9-(phenylthio)-3,7-nonadienyl]
CID 5367552
(4S)-4-(benzylsulfanylmethyl)-2,2-dimethyl-1,3-dioxolane
CID 10514107
(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 10977116
3-[(4S,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]prop-2-yn-1-ol
CID 11823373

Frequently Asked Questions

What is the IUPAC name of (5R)-2,2,4,4-tetramethyl-5-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-1,3-dioxolane?
The IUPAC name of (5R)-2,2,4,4-tetramethyl-5-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-1,3-dioxolane (CID 11186293) is (5R)-2,2,4,4-tetramethyl-5-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-1,3-dioxolane.
What is the SMILES notation for (5R)-2,2,4,4-tetramethyl-5-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-1,3-dioxolane?
The canonical SMILES for (5R)-2,2,4,4-tetramethyl-5-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-1,3-dioxolane is C/C(=C\CSc1ccccc1)CC[C@H]1OC(C)(C)OC1(C)C.
What is the InChIKey of (5R)-2,2,4,4-tetramethyl-5-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-1,3-dioxolane?
The InChIKey is UUFPKMSRKMKOPV-LCJXNMAOSA-N. The full InChI is InChI=1S/C19H28O2S/c1-15(13-14-22-16-9-7-6-8-10-16)11-12-17-18(2,3)21-19(4,5)20-17/h6-10,13,17H,11-12,14H2,1-5H3/b15-13+/t17-/m1/s1.
What are the key properties of (5R)-2,2,4,4-tetramethyl-5-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-1,3-dioxolane?
(5R)-2,2,4,4-tetramethyl-5-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-1,3-dioxolane has a molecular weight of 320.50 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2,2,4,4-tetramethyl-5-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-1,3-dioxolane is sourced from PubChem (CID 11186293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).