5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-sulfonamide

C13H20BNO4S3 — CID 170803160

IUPAC5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-sulfonamide
SMILESCC1(C)OB(C(=Cc2ccc(S(N)(=O)=O)s2)CS)OC1(C)C
InChIInChI=1S/C13H20BNO4S3/c1-12(2)13(3,4)19-14(18-12)9(8-20)7-10-5-6-11(21-10)22(15,16)17/h5-7,20H,8H2,1-4H3,(H2,15,16,17)
InChIKeyKOYFQJLXRXEIGN-UHFFFAOYSA-N
MW361.32 g/mol
LogP2.34
Rot. Bonds4

About 5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-sulfonamide

5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-sulfonamide (PubChem CID 170803160) has the molecular formula C13H20BNO4S3 and a molecular weight of 361.32 g/mol. Its IUPAC name is 5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-sulfonamide
PubChem CID170803160
Molecular FormulaC13H20BNO4S3
Molecular Weight361.32 g/mol
Exact Mass361.06
IUPAC Name5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-sulfonamide
SMILESCC1(C)OB(C(=Cc2ccc(S(N)(=O)=O)s2)CS)OC1(C)C
InChIInChI=1S/C13H20BNO4S3/c1-12(2)13(3,4)19-14(18-12)9(8-20)7-10-5-6-11(21-10)22(15,16)17/h5-7,20H,8H2,1-4H3,(H2,15,16,17)
InChIKeyKOYFQJLXRXEIGN-UHFFFAOYSA-N
XLogP2.34
TPSA78.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-sulfonamide 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

tert-butyl N-[3-(5-sulfamoylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809676
4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802686
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-ene-1-thiol
CID 170802907
5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carbaldehyde
CID 170813909
5-methyl-4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione
CID 170803786
3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802691
3-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170803345
3-(4-amino-2-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804010
3-[4-(methylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802811
3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802552
3-(3,5-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802814
3-(3-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802588

Frequently Asked Questions

What is the IUPAC name of 5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-sulfonamide?
The IUPAC name of 5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-sulfonamide (CID 170803160) is 5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-sulfonamide is CC1(C)OB(C(=Cc2ccc(S(N)(=O)=O)s2)CS)OC1(C)C.
What is the InChIKey of 5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-sulfonamide?
The InChIKey is KOYFQJLXRXEIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO4S3/c1-12(2)13(3,4)19-14(18-12)9(8-20)7-10-5-6-11(21-10)22(15,16)17/h5-7,20H,8H2,1-4H3,(H2,15,16,17).
What are the key properties of 5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-sulfonamide?
5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-sulfonamide has a molecular weight of 361.32 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-sulfonamide is sourced from PubChem (CID 170803160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).