(4R,5R)-5-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C21H24O3S2 — CID 56589854

IUPAC(4R,5R)-5-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCc1ccc(SC(Sc2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@H]2C=O)cc1
InChIInChI=1S/C21H24O3S2/c1-14-5-9-16(10-6-14)25-20(26-17-11-7-15(2)8-12-17)19-18(13-22)23-21(3,4)24-19/h5-13,18-20H,1-4H3/t18-,19+/m0/s1
InChIKeyFZHZFLJBAHKEHW-RBUKOAKNSA-N
MW388.55 g/mol
LogP5.23
Rot. Bonds6

About (4R,5R)-5-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4R,5R)-5-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 56589854) has the molecular formula C21H24O3S2 and a molecular weight of 388.55 g/mol. Its IUPAC name is (4R,5R)-5-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4R,5R)-5-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID56589854
Molecular FormulaC21H24O3S2
Molecular Weight388.55 g/mol
Exact Mass388.12
IUPAC Name(4R,5R)-5-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCc1ccc(SC(Sc2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@H]2C=O)cc1
InChIInChI=1S/C21H24O3S2/c1-14-5-9-16(10-6-14)25-20(26-17-11-7-15(2)8-12-17)19-18(13-22)23-21(3,4)24-19/h5-13,18-20H,1-4H3/t18-,19+/m0/s1
InChIKeyFZHZFLJBAHKEHW-RBUKOAKNSA-N
XLogP5.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(2-methoxyethoxymethoxy)-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one
CID 14188348
(4S,5S)-4-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2,5-trimethyl-1,3-dioxolane
CID 14188367
S-(4-methylphenyl) (4S,5S)-5-methyl-2-oxo-1,3-dioxolane-4-carbothioate
CID 23634812
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-bis(phenylsulfanyl)ethanone
CID 11142930
1-[(4R,5R)-2,2-dimethyl-5-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone
CID 10576026
1-[(4S,5S)-2,2-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(S)-(4-methylphenyl)sulfinyl]ethanone
CID 11798276
3-(Methoxymethoxy)-1,1-bis[(4-methylphenyl)sulfanyl]propan-2-one
CID 13571459
S-benzyl (4R)-2,2-dimethyl-1,3-dioxolane-4-carbothioate
CID 14527809
S-benzyl (4R)-5,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carbothioate
CID 14527810
(4S,5S)-2,2-dimethyl-5-[(E)-1-(4-methylphenyl)sulfanyldodec-3-enyl]-1,3-dioxolane-4-carbaldehyde
CID 24827974
1-[(4S,5S)-2,2-dimethyl-5-[2-(4-methylphenyl)sulfinylacetyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfinylethanone
CID 100963522
S-benzyl (4R,5S)-5-deuterio-2,2-dimethyl-1,3-dioxolane-4-carbothioate
CID 101621033

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4R,5R)-5-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 56589854) is (4R,5R)-5-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4R,5R)-5-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4R,5R)-5-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is Cc1ccc(SC(Sc2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@H]2C=O)cc1.
What is the InChIKey of (4R,5R)-5-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is FZHZFLJBAHKEHW-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H24O3S2/c1-14-5-9-16(10-6-14)25-20(26-17-11-7-15(2)8-12-17)19-18(13-22)23-21(3,4)24-19/h5-13,18-20H,1-4H3/t18-,19+/m0/s1.
What are the key properties of (4R,5R)-5-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4R,5R)-5-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 388.55 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 56589854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).