(4R,5S)-4-[chloro(phenylsulfanyl)methyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane

C20H23ClO3S — CID 135068570

IUPAC(4R,5S)-4-[chloro(phenylsulfanyl)methyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane
SMILESCC1(C)O[C@@H](COCc2ccccc2)[C@H](C(Cl)Sc2ccccc2)O1
InChIInChI=1S/C20H23ClO3S/c1-20(2)23-17(14-22-13-15-9-5-3-6-10-15)18(24-20)19(21)25-16-11-7-4-8-12-16/h3-12,17-19H,13-14H2,1-2H3/t17-,18+,19?/m0/s1
InChIKeyNPMBOSMSYLEAJH-PAMZHZACSA-N
MW378.92 g/mol
LogP5.08
Rot. Bonds7

About (4R,5S)-4-[chloro(phenylsulfanyl)methyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane

(4R,5S)-4-[chloro(phenylsulfanyl)methyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane (PubChem CID 135068570) has the molecular formula C20H23ClO3S and a molecular weight of 378.92 g/mol. Its IUPAC name is (4R,5S)-4-[chloro(phenylsulfanyl)methyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5S)-4-[chloro(phenylsulfanyl)methyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane
PubChem CID135068570
Molecular FormulaC20H23ClO3S
Molecular Weight378.92 g/mol
Exact Mass378.11
IUPAC Name(4R,5S)-4-[chloro(phenylsulfanyl)methyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane
SMILESCC1(C)O[C@@H](COCc2ccccc2)[C@H](C(Cl)Sc2ccccc2)O1
InChIInChI=1S/C20H23ClO3S/c1-20(2)23-17(14-22-13-15-9-5-3-6-10-15)18(24-20)19(21)25-16-11-7-4-8-12-16/h3-12,17-19H,13-14H2,1-2H3/t17-,18+,19?/m0/s1
InChIKeyNPMBOSMSYLEAJH-PAMZHZACSA-N
XLogP5.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.92
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 15358783
(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol
CID 10946196
(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850
2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 11149732
(4S,5R)-4-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 134880472
(4S,5S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(1S)-1-prop-2-enoxybut-3-ynyl]-1,3-dioxolane
CID 101187020
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007
(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11173104
(3aR,4S,6R,6aR)-4-(bromomethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134931390
(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 10005883
(4R,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-amine
CID 101363358

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[chloro(phenylsulfanyl)methyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane?
The IUPAC name of (4R,5S)-4-[chloro(phenylsulfanyl)methyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane (CID 135068570) is (4R,5S)-4-[chloro(phenylsulfanyl)methyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane.
What is the SMILES notation for (4R,5S)-4-[chloro(phenylsulfanyl)methyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane?
The canonical SMILES for (4R,5S)-4-[chloro(phenylsulfanyl)methyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane is CC1(C)O[C@@H](COCc2ccccc2)[C@H](C(Cl)Sc2ccccc2)O1.
What is the InChIKey of (4R,5S)-4-[chloro(phenylsulfanyl)methyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane?
The InChIKey is NPMBOSMSYLEAJH-PAMZHZACSA-N. The full InChI is InChI=1S/C20H23ClO3S/c1-20(2)23-17(14-22-13-15-9-5-3-6-10-15)18(24-20)19(21)25-16-11-7-4-8-12-16/h3-12,17-19H,13-14H2,1-2H3/t17-,18+,19?/m0/s1.
What are the key properties of (4R,5S)-4-[chloro(phenylsulfanyl)methyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane?
(4R,5S)-4-[chloro(phenylsulfanyl)methyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane has a molecular weight of 378.92 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[chloro(phenylsulfanyl)methyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane is sourced from PubChem (CID 135068570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).