(4R)-4-butyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione

C14H19NO2S3 — CID 135004493

IUPAC(4R)-4-butyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione
SMILESCCCC[C@@H]1CSC(=S)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO2S3/c1-3-4-5-12-10-19-14(18)15(12)20(16,17)13-8-6-11(2)7-9-13/h6-9,12H,3-5,10H2,1-2H3/t12-/m1/s1
InChIKeyMJFZRTGEOLPTIZ-GFCCVEGCSA-N
MW329.51 g/mol
LogP3.58
Rot. Bonds5

About (4R)-4-butyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione

(4R)-4-butyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione (PubChem CID 135004493) has the molecular formula C14H19NO2S3 and a molecular weight of 329.51 g/mol. Its IUPAC name is (4R)-4-butyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione.

Molecular Properties

Compound Name(4R)-4-butyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione
PubChem CID135004493
Molecular FormulaC14H19NO2S3
Molecular Weight329.51 g/mol
Exact Mass329.06
IUPAC Name(4R)-4-butyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione
SMILESCCCC[C@@H]1CSC(=S)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO2S3/c1-3-4-5-12-10-19-14(18)15(12)20(16,17)13-8-6-11(2)7-9-13/h6-9,12H,3-5,10H2,1-2H3/t12-/m1/s1
InChIKeyMJFZRTGEOLPTIZ-GFCCVEGCSA-N
XLogP3.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Tosyl-1,4-thiazepane
CID 373719
4,4-Dimethyl-3-[(4-methylphenyl)sulfonyl]-1,3-thiazolidine-2-thione
CID 792335
3-[(4-Tert-butylphenyl)sulfonyl]-1,3-thiazolidine
CID 1236385
Benzyl (1,1-dioxidotetrahydro-3-thienyl)methyldithiocarbamate
CID 2896577
N-butyl-N-(1,1-dioxo-1lambda6-thiolan-3-yl)-4-(propan-2-yl)benzene-1-sulfonamide
CID 16268916
Pyrrolidine, 1-((4-ethylphenyl)sulfonyl)-
CID 3041861
3-(3,4-Dimethyl-benzenesulfonyl)-thiazolidine
CID 1084401
N,4-dimethyl-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)benzenesulfonamide
CID 2963570
1-[(2R,4R)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-thiazolidin-2-yl]propan-2-one
CID 53384265
4-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 2971894
1-[(4-Methylphenyl)sulfonyl]pyrrolidine
CID 247206
3-{Butyl[(4-methylphenyl)sulfonyl]amino}thiolane-1,1-dione
CID 2857218

Frequently Asked Questions

What is the IUPAC name of (4R)-4-butyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione?
The IUPAC name of (4R)-4-butyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione (CID 135004493) is (4R)-4-butyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione.
What is the SMILES notation for (4R)-4-butyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione?
The canonical SMILES for (4R)-4-butyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione is CCCC[C@@H]1CSC(=S)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4R)-4-butyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione?
The InChIKey is MJFZRTGEOLPTIZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO2S3/c1-3-4-5-12-10-19-14(18)15(12)20(16,17)13-8-6-11(2)7-9-13/h6-9,12H,3-5,10H2,1-2H3/t12-/m1/s1.
What are the key properties of (4R)-4-butyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione?
(4R)-4-butyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione has a molecular weight of 329.51 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-butyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione is sourced from PubChem (CID 135004493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).