3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid

C16H21NO5S2 — CID 120526370

IUPAC3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(NC(=O)C2CCCCS2(=O)=O)c1
InChIInChI=1S/C16H21NO5S2/c18-15(19)7-8-23-11-12-4-3-5-13(10-12)17-16(20)14-6-1-2-9-24(14,21)22/h3-5,10,14H,1-2,6-9,11H2,(H,17,20)(H,18,19)
InChIKeyFIBPUWWBVOZWQM-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.30
Rot. Bonds7

About 3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid

3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid (PubChem CID 120526370) has the molecular formula C16H21NO5S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
PubChem CID120526370
Molecular FormulaC16H21NO5S2
Molecular Weight371.48 g/mol
Exact Mass371.09
IUPAC Name3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(NC(=O)C2CCCCS2(=O)=O)c1
InChIInChI=1S/C16H21NO5S2/c18-15(19)7-8-23-11-12-4-3-5-13(10-12)17-16(20)14-6-1-2-9-24(14,21)22/h3-5,10,14H,1-2,6-9,11H2,(H,17,20)(H,18,19)
InChIKeyFIBPUWWBVOZWQM-UHFFFAOYSA-N
XLogP2.30
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241051
2-[3-[(1,1-dioxothiane-2-carbonyl)amino]phenoxy]acetic acid
CID 120523535
3-[[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241234
3-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241080
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 120687609
3-[[3-(3,4-dihydro-2H-chromene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241213
3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240983
3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241060
3-[[3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241222
3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241173

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid (CID 120526370) is 3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(NC(=O)C2CCCCS2(=O)=O)c1.
What is the InChIKey of 3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is FIBPUWWBVOZWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S2/c18-15(19)7-8-23-11-12-4-3-5-13(10-12)17-16(20)14-6-1-2-9-24(14,21)22/h3-5,10,14H,1-2,6-9,11H2,(H,17,20)(H,18,19).
What are the key properties of 3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 371.48 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 120526370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).