(S)-N-[(R)-(3,4-dimethylphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl]-4-methylbenzenesulfinamide

C26H29NOS3 — CID 11294296

IUPAC(S)-N-[(R)-(3,4-dimethylphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl]-4-methylbenzenesulfinamide
SMILESCc1ccc([S@](=O)N[C@H](c2ccc(C)c(C)c2)C2(c3ccccc3)SCCCS2)cc1
InChIInChI=1S/C26H29NOS3/c1-19-10-14-24(15-11-19)31(28)27-25(22-13-12-20(2)21(3)18-22)26(29-16-7-17-30-26)23-8-5-4-6-9-23/h4-6,8-15,18,25,27H,7,16-17H2,1-3H3/t25-,31+/m1/s1
InChIKeySFNLZCDDVFQBMM-NJHZRGNWSA-N
MW467.73 g/mol
LogP6.69
Rot. Bonds6

About (S)-N-[(R)-(3,4-dimethylphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl]-4-methylbenzenesulfinamide

(S)-N-[(R)-(3,4-dimethylphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl]-4-methylbenzenesulfinamide (PubChem CID 11294296) has the molecular formula C26H29NOS3 and a molecular weight of 467.73 g/mol. Its IUPAC name is (S)-N-[(R)-(3,4-dimethylphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl]-4-methylbenzenesulfinamide.

Molecular Properties

Compound Name(S)-N-[(R)-(3,4-dimethylphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl]-4-methylbenzenesulfinamide
PubChem CID11294296
Molecular FormulaC26H29NOS3
Molecular Weight467.73 g/mol
Exact Mass467.14
IUPAC Name(S)-N-[(R)-(3,4-dimethylphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl]-4-methylbenzenesulfinamide
SMILESCc1ccc([S@](=O)N[C@H](c2ccc(C)c(C)c2)C2(c3ccccc3)SCCCS2)cc1
InChIInChI=1S/C26H29NOS3/c1-19-10-14-24(15-11-19)31(28)27-25(22-13-12-20(2)21(3)18-22)26(29-16-7-17-30-26)23-8-5-4-6-9-23/h4-6,8-15,18,25,27H,7,16-17H2,1-3H3/t25-,31+/m1/s1
InChIKeySFNLZCDDVFQBMM-NJHZRGNWSA-N
XLogP6.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.73
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(R)-(3,4-dimethylphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl]-4-methylbenzenesulfinamide?
The IUPAC name of (S)-N-[(R)-(3,4-dimethylphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl]-4-methylbenzenesulfinamide (CID 11294296) is (S)-N-[(R)-(3,4-dimethylphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl]-4-methylbenzenesulfinamide.
What is the SMILES notation for (S)-N-[(R)-(3,4-dimethylphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl]-4-methylbenzenesulfinamide?
The canonical SMILES for (S)-N-[(R)-(3,4-dimethylphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl]-4-methylbenzenesulfinamide is Cc1ccc([S@](=O)N[C@H](c2ccc(C)c(C)c2)C2(c3ccccc3)SCCCS2)cc1.
What is the InChIKey of (S)-N-[(R)-(3,4-dimethylphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl]-4-methylbenzenesulfinamide?
The InChIKey is SFNLZCDDVFQBMM-NJHZRGNWSA-N. The full InChI is InChI=1S/C26H29NOS3/c1-19-10-14-24(15-11-19)31(28)27-25(22-13-12-20(2)21(3)18-22)26(29-16-7-17-30-26)23-8-5-4-6-9-23/h4-6,8-15,18,25,27H,7,16-17H2,1-3H3/t25-,31+/m1/s1.
What are the key properties of (S)-N-[(R)-(3,4-dimethylphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl]-4-methylbenzenesulfinamide?
(S)-N-[(R)-(3,4-dimethylphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl]-4-methylbenzenesulfinamide has a molecular weight of 467.73 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(R)-(3,4-dimethylphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl]-4-methylbenzenesulfinamide is sourced from PubChem (CID 11294296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).