S-[(2-but-3-enyl-1,3-dihydroinden-2-yl)methyl] 4-methoxybenzenecarbothioate

C22H24O2S — CID 177421423

IUPACS-[(2-but-3-enyl-1,3-dihydroinden-2-yl)methyl] 4-methoxybenzenecarbothioate
SMILESC=CCCC1(CSC(=O)c2ccc(OC)cc2)Cc2ccccc2C1
InChIInChI=1S/C22H24O2S/c1-3-4-13-22(14-18-7-5-6-8-19(18)15-22)16-25-21(23)17-9-11-20(24-2)12-10-17/h3,5-12H,1,4,13-16H2,2H3
InChIKeyPUPDPWLJAHVJSI-UHFFFAOYSA-N
MW352.50 g/mol
LogP5.32
Rot. Bonds7

About S-[(2-but-3-enyl-1,3-dihydroinden-2-yl)methyl] 4-methoxybenzenecarbothioate

S-[(2-but-3-enyl-1,3-dihydroinden-2-yl)methyl] 4-methoxybenzenecarbothioate (PubChem CID 177421423) has the molecular formula C22H24O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is S-[(2-but-3-enyl-1,3-dihydroinden-2-yl)methyl] 4-methoxybenzenecarbothioate.

Molecular Properties

Compound NameS-[(2-but-3-enyl-1,3-dihydroinden-2-yl)methyl] 4-methoxybenzenecarbothioate
PubChem CID177421423
Molecular FormulaC22H24O2S
Molecular Weight352.50 g/mol
Exact Mass352.15
IUPAC NameS-[(2-but-3-enyl-1,3-dihydroinden-2-yl)methyl] 4-methoxybenzenecarbothioate
SMILESC=CCCC1(CSC(=O)c2ccc(OC)cc2)Cc2ccccc2C1
InChIInChI=1S/C22H24O2S/c1-3-4-13-22(14-18-7-5-6-8-19(18)15-22)16-25-21(23)17-9-11-20(24-2)12-10-17/h3,5-12H,1,4,13-16H2,2H3
InChIKeyPUPDPWLJAHVJSI-UHFFFAOYSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[(2-but-3-enyl-1,3-dihydroinden-2-yl)methyl] 4-methoxybenzenecarbothioate 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

S-(2-methoxyethyl) 4-methoxybenzenecarbothioate
CID 121219372
S-phenacyl 4-methoxybenzenecarbothioate
CID 135051267
2-but-3-enoxy-1-(4-methoxyphenyl)ethanone
CID 62031391
(2E)-1-(4-methoxyphenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)ethanone
CID 5412567
ethyl 2-(4-methoxybenzoyl)sulfanylacetate
CID 175225578
S-(3-oxoprop-1-en-2-yl) 4-methoxybenzenecarbothioate
CID 121220366
[4-(4-methoxyphenoxy)carbonylphenyl] 4-prop-2-enoxybenzoate
CID 18368747
(4-prop-2-enoxyphenyl) 4-methoxybenzoate
CID 71332396
S-iodo 4-methoxybenzenecarbothioate
CID 12887177
2-(4-methoxyphenyl)-1,3-dihydroinden-2-ol
CID 15112860
S-methylsulfanyl 4-methoxybenzenecarbothioate
CID 15469179
[1,4-dihydroxy-4-(4-pent-4-enoxybenzoyl)cyclohexa-2,5-dien-1-yl]-(4-pent-4-enoxyphenyl)methanone
CID 68509388

Frequently Asked Questions

What is the IUPAC name of S-[(2-but-3-enyl-1,3-dihydroinden-2-yl)methyl] 4-methoxybenzenecarbothioate?
The IUPAC name of S-[(2-but-3-enyl-1,3-dihydroinden-2-yl)methyl] 4-methoxybenzenecarbothioate (CID 177421423) is S-[(2-but-3-enyl-1,3-dihydroinden-2-yl)methyl] 4-methoxybenzenecarbothioate.
What is the SMILES notation for S-[(2-but-3-enyl-1,3-dihydroinden-2-yl)methyl] 4-methoxybenzenecarbothioate?
The canonical SMILES for S-[(2-but-3-enyl-1,3-dihydroinden-2-yl)methyl] 4-methoxybenzenecarbothioate is C=CCCC1(CSC(=O)c2ccc(OC)cc2)Cc2ccccc2C1.
What is the InChIKey of S-[(2-but-3-enyl-1,3-dihydroinden-2-yl)methyl] 4-methoxybenzenecarbothioate?
The InChIKey is PUPDPWLJAHVJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O2S/c1-3-4-13-22(14-18-7-5-6-8-19(18)15-22)16-25-21(23)17-9-11-20(24-2)12-10-17/h3,5-12H,1,4,13-16H2,2H3.
What are the key properties of S-[(2-but-3-enyl-1,3-dihydroinden-2-yl)methyl] 4-methoxybenzenecarbothioate?
S-[(2-but-3-enyl-1,3-dihydroinden-2-yl)methyl] 4-methoxybenzenecarbothioate has a molecular weight of 352.50 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2-but-3-enyl-1,3-dihydroinden-2-yl)methyl] 4-methoxybenzenecarbothioate is sourced from PubChem (CID 177421423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).