1-[(4S,5S)-2,2-dimethyl-5-[2-(4-methylphenyl)sulfinylacetyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfinylethanone

C23H26O6S2 — CID 100963522

IUPAC1-[(4S,5S)-2,2-dimethyl-5-[2-(4-methylphenyl)sulfinylacetyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfinylethanone
SMILESCc1ccc(S(=O)CC(=O)[C@H]2OC(C)(C)O[C@@H]2C(=O)CS(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H26O6S2/c1-15-5-9-17(10-6-15)30(26)13-19(24)21-22(29-23(3,4)28-21)20(25)14-31(27)18-11-7-16(2)8-12-18/h5-12,21-22H,13-14H2,1-4H3/t21-,22-,30?,31?/m1/s1
InChIKeyFBBQAUABJYLEIQ-ALENZOTFSA-N
MW462.59 g/mol
LogP2.88
Rot. Bonds8

About 1-[(4S,5S)-2,2-dimethyl-5-[2-(4-methylphenyl)sulfinylacetyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfinylethanone

1-[(4S,5S)-2,2-dimethyl-5-[2-(4-methylphenyl)sulfinylacetyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfinylethanone (PubChem CID 100963522) has the molecular formula C23H26O6S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-[(4S,5S)-2,2-dimethyl-5-[2-(4-methylphenyl)sulfinylacetyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfinylethanone.

Molecular Properties

Compound Name1-[(4S,5S)-2,2-dimethyl-5-[2-(4-methylphenyl)sulfinylacetyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfinylethanone
PubChem CID100963522
Molecular FormulaC23H26O6S2
Molecular Weight462.59 g/mol
Exact Mass462.12
IUPAC Name1-[(4S,5S)-2,2-dimethyl-5-[2-(4-methylphenyl)sulfinylacetyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfinylethanone
SMILESCc1ccc(S(=O)CC(=O)[C@H]2OC(C)(C)O[C@@H]2C(=O)CS(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H26O6S2/c1-15-5-9-17(10-6-15)30(26)13-19(24)21-22(29-23(3,4)28-21)20(25)14-31(27)18-11-7-16(2)8-12-18/h5-12,21-22H,13-14H2,1-4H3/t21-,22-,30?,31?/m1/s1
InChIKeyFBBQAUABJYLEIQ-ALENZOTFSA-N
XLogP2.88
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(2-methoxyethoxymethoxy)-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one
CID 14188348
1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 101205340
Ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate
CID 14462742
2,2-Dimethyl-5-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolan-4-one
CID 23288961
(2,2-Dimethyl-1,3-dioxolan-4-yl)-(4-methylphenyl)sulfonylmethanone
CID 53938571
Ethyl 3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate
CID 91195749
1-[(R)-(4-methylphenyl)sulfinyl]-4-[2-[4-[(R)-(4-methylphenyl)sulfinyl]-3-oxobutyl]-1,3-dioxolan-2-yl]butan-2-one
CID 10097114
(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]oxan-4-one
CID 10500111
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-[(R)-(4-methylphenyl)sulfinyl]-5-[2-[5-[(R)-(4-methylphenyl)sulfinyl]-4-oxopentyl]-1,3-dioxolan-2-yl]pentan-2-one
CID 10885810
1-[(S)-(4-methylphenyl)sulfinyl]-3-(2-propyl-1,3-dioxolan-2-yl)propan-2-one
CID 10902984
2-(benzenesulfonyl)-1-[(4S,5S)-5-[2-(benzenesulfonyl)acetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 10917623

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-2,2-dimethyl-5-[2-(4-methylphenyl)sulfinylacetyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfinylethanone?
The IUPAC name of 1-[(4S,5S)-2,2-dimethyl-5-[2-(4-methylphenyl)sulfinylacetyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfinylethanone (CID 100963522) is 1-[(4S,5S)-2,2-dimethyl-5-[2-(4-methylphenyl)sulfinylacetyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfinylethanone.
What is the SMILES notation for 1-[(4S,5S)-2,2-dimethyl-5-[2-(4-methylphenyl)sulfinylacetyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfinylethanone?
The canonical SMILES for 1-[(4S,5S)-2,2-dimethyl-5-[2-(4-methylphenyl)sulfinylacetyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfinylethanone is Cc1ccc(S(=O)CC(=O)[C@H]2OC(C)(C)O[C@@H]2C(=O)CS(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[(4S,5S)-2,2-dimethyl-5-[2-(4-methylphenyl)sulfinylacetyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfinylethanone?
The InChIKey is FBBQAUABJYLEIQ-ALENZOTFSA-N. The full InChI is InChI=1S/C23H26O6S2/c1-15-5-9-17(10-6-15)30(26)13-19(24)21-22(29-23(3,4)28-21)20(25)14-31(27)18-11-7-16(2)8-12-18/h5-12,21-22H,13-14H2,1-4H3/t21-,22-,30?,31?/m1/s1.
What are the key properties of 1-[(4S,5S)-2,2-dimethyl-5-[2-(4-methylphenyl)sulfinylacetyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfinylethanone?
1-[(4S,5S)-2,2-dimethyl-5-[2-(4-methylphenyl)sulfinylacetyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfinylethanone has a molecular weight of 462.59 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-2,2-dimethyl-5-[2-(4-methylphenyl)sulfinylacetyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfinylethanone is sourced from PubChem (CID 100963522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).