4-methyl-N-[(S)-(2-methyl-1,3-dithian-2-yl)-phenylmethyl]benzenesulfinamide

C19H23NOS3 — CID 101349625

IUPAC4-methyl-N-[(S)-(2-methyl-1,3-dithian-2-yl)-phenylmethyl]benzenesulfinamide
SMILESCc1ccc(S(=O)N[C@@H](c2ccccc2)C2(C)SCCCS2)cc1
InChIInChI=1S/C19H23NOS3/c1-15-9-11-17(12-10-15)24(21)20-18(16-7-4-3-5-8-16)19(2)22-13-6-14-23-19/h3-5,7-12,18,20H,6,13-14H2,1-2H3/t18-,24?/m0/s1
InChIKeyLQJXAVXTNKVHBF-VEXWJQHLSA-N
MW377.60 g/mol
LogP4.93
Rot. Bonds5

About 4-methyl-N-[(S)-(2-methyl-1,3-dithian-2-yl)-phenylmethyl]benzenesulfinamide

4-methyl-N-[(S)-(2-methyl-1,3-dithian-2-yl)-phenylmethyl]benzenesulfinamide (PubChem CID 101349625) has the molecular formula C19H23NOS3 and a molecular weight of 377.60 g/mol. Its IUPAC name is 4-methyl-N-[(S)-(2-methyl-1,3-dithian-2-yl)-phenylmethyl]benzenesulfinamide.

Molecular Properties

Compound Name4-methyl-N-[(S)-(2-methyl-1,3-dithian-2-yl)-phenylmethyl]benzenesulfinamide
PubChem CID101349625
Molecular FormulaC19H23NOS3
Molecular Weight377.60 g/mol
Exact Mass377.09
IUPAC Name4-methyl-N-[(S)-(2-methyl-1,3-dithian-2-yl)-phenylmethyl]benzenesulfinamide
SMILESCc1ccc(S(=O)N[C@@H](c2ccccc2)C2(C)SCCCS2)cc1
InChIInChI=1S/C19H23NOS3/c1-15-9-11-17(12-10-15)24(21)20-18(16-7-4-3-5-8-16)19(2)22-13-6-14-23-19/h3-5,7-12,18,20H,6,13-14H2,1-2H3/t18-,24?/m0/s1
InChIKeyLQJXAVXTNKVHBF-VEXWJQHLSA-N
XLogP4.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.60
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-4-methyl-N-[(S)-(2-phenyl-1,3-dithian-2-yl)-(4-phenylphenyl)methyl]benzenesulfinamide
CID 11249327
(S)-N-[(R)-(3,4-dimethylphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl]-4-methylbenzenesulfinamide
CID 11294296
(S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide
CID 10992203
methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate
CID 10759809
methyl (Z)-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100932410
methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate
CID 100932406
N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide
CID 85216866
(S)-4-methyl-N-[(1R,2R)-1-methylsulfanyl-1,2-diphenylpropan-2-yl]benzenesulfinamide
CID 25193676
(S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide
CID 11067199
N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-2,2-dicyano-1-phenylethyl]-4-methylbenzenesulfinamide
CID 102010983
ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100961679
N-methyl-2-[3-methyl-1-[(4-methylphenyl)sulfinylamino]butyl]-1,3-dithiolane-2-carboxamide
CID 75077800

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(S)-(2-methyl-1,3-dithian-2-yl)-phenylmethyl]benzenesulfinamide?
The IUPAC name of 4-methyl-N-[(S)-(2-methyl-1,3-dithian-2-yl)-phenylmethyl]benzenesulfinamide (CID 101349625) is 4-methyl-N-[(S)-(2-methyl-1,3-dithian-2-yl)-phenylmethyl]benzenesulfinamide.
What is the SMILES notation for 4-methyl-N-[(S)-(2-methyl-1,3-dithian-2-yl)-phenylmethyl]benzenesulfinamide?
The canonical SMILES for 4-methyl-N-[(S)-(2-methyl-1,3-dithian-2-yl)-phenylmethyl]benzenesulfinamide is Cc1ccc(S(=O)N[C@@H](c2ccccc2)C2(C)SCCCS2)cc1.
What is the InChIKey of 4-methyl-N-[(S)-(2-methyl-1,3-dithian-2-yl)-phenylmethyl]benzenesulfinamide?
The InChIKey is LQJXAVXTNKVHBF-VEXWJQHLSA-N. The full InChI is InChI=1S/C19H23NOS3/c1-15-9-11-17(12-10-15)24(21)20-18(16-7-4-3-5-8-16)19(2)22-13-6-14-23-19/h3-5,7-12,18,20H,6,13-14H2,1-2H3/t18-,24?/m0/s1.
What are the key properties of 4-methyl-N-[(S)-(2-methyl-1,3-dithian-2-yl)-phenylmethyl]benzenesulfinamide?
4-methyl-N-[(S)-(2-methyl-1,3-dithian-2-yl)-phenylmethyl]benzenesulfinamide has a molecular weight of 377.60 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(S)-(2-methyl-1,3-dithian-2-yl)-phenylmethyl]benzenesulfinamide is sourced from PubChem (CID 101349625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).