S-[4-[4-[2-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]benzoyl]sulfanylphenyl]sulfanylphenyl] 2-[(3-methylcyclopenta-2,4-dien-1-yl)methoxy]benzenecarbothioate

C40H34O4S3 — CID 147418347

IUPACS-[4-[4-[2-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]benzoyl]sulfanylphenyl]sulfanylphenyl] 2-[(3-methylcyclopenta-2,4-dien-1-yl)methoxy]benzenecarbothioate
SMILESCC1=CC(COc2ccccc2C(=O)Sc2ccc(Sc3ccc(SC(=O)c4ccccc4OCC4=CC=C(C)C4)cc3)cc2)C=C1
InChIInChI=1S/C40H34O4S3/c1-27-11-13-29(23-27)25-43-37-9-5-3-7-35(37)39(41)46-33-19-15-31(16-20-33)45-32-17-21-34(22-18-32)47-40(42)36-8-4-6-10-38(36)44-26-30-14-12-28(2)24-30/h3-23,29H,24-26H2,1-2H3
InChIKeyDRZCGGWRSQHURO-UHFFFAOYSA-N
MW674.91 g/mol
LogP10.87
Rot. Bonds12

About S-[4-[4-[2-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]benzoyl]sulfanylphenyl]sulfanylphenyl] 2-[(3-methylcyclopenta-2,4-dien-1-yl)methoxy]benzenecarbothioate

S-[4-[4-[2-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]benzoyl]sulfanylphenyl]sulfanylphenyl] 2-[(3-methylcyclopenta-2,4-dien-1-yl)methoxy]benzenecarbothioate (PubChem CID 147418347) has the molecular formula C40H34O4S3 and a molecular weight of 674.91 g/mol. Its IUPAC name is S-[4-[4-[2-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]benzoyl]sulfanylphenyl]sulfanylphenyl] 2-[(3-methylcyclopenta-2,4-dien-1-yl)methoxy]benzenecarbothioate.

Molecular Properties

Compound NameS-[4-[4-[2-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]benzoyl]sulfanylphenyl]sulfanylphenyl] 2-[(3-methylcyclopenta-2,4-dien-1-yl)methoxy]benzenecarbothioate
PubChem CID147418347
Molecular FormulaC40H34O4S3
Molecular Weight674.91 g/mol
Exact Mass674.16
IUPAC NameS-[4-[4-[2-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]benzoyl]sulfanylphenyl]sulfanylphenyl] 2-[(3-methylcyclopenta-2,4-dien-1-yl)methoxy]benzenecarbothioate
SMILESCC1=CC(COc2ccccc2C(=O)Sc2ccc(Sc3ccc(SC(=O)c4ccccc4OCC4=CC=C(C)C4)cc3)cc2)C=C1
InChIInChI=1S/C40H34O4S3/c1-27-11-13-29(23-27)25-43-37-9-5-3-7-35(37)39(41)46-33-19-15-31(16-20-33)45-32-17-21-34(22-18-32)47-40(42)36-8-4-6-10-38(36)44-26-30-14-12-28(2)24-30/h3-23,29H,24-26H2,1-2H3
InChIKeyDRZCGGWRSQHURO-UHFFFAOYSA-N
XLogP10.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.91
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-[4-[4-[2-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]benzoyl]sulfanylphenyl]sulfanylphenyl] 2-[(3-methylcyclopenta-2,4-dien-1-yl)methoxy]benzenecarbothioate with MolForge

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Related Compounds

1-(2-{[4-(Benzylsulfonyl)benzyl]oxy}phenyl)ethanone
CID 1300495
3-(2-Fluorophenyl)sulfanyl-2-phenylchromen-4-one
CID 141456242
2-(4-Fluorophenyl)-3-phenylsulfanylchromen-4-one
CID 154714261
Di(3-formyl4-benzyloxyphenyl) sulfide
CID 87779883
2-(4-Methoxyphenyl)-3-phenylsulfanylchromen-4-one
CID 141456228
2-(4-Methylphenyl)-3-phenylsulfanylchromen-4-one
CID 141456232
3-(4-Methoxyphenyl)sulfanyl-2-phenylchromen-4-one
CID 141456234
3-(4-Methylphenyl)sulfanyl-2-phenylchromen-4-one
CID 141456236
2-(4-Ethylphenyl)-3-phenylsulfanylchromen-4-one
CID 141456243
[4-(4-Benzoyl-2-fluoro-5-methoxyphenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium
CID 144178589
Ethyl 2-[5,5-bis(phenylsulfanyl)pentoxy]benzoate
CID 11259525
2-Phenyl-3-phenylsulfanylchromen-4-one
CID 13844903

Frequently Asked Questions

What is the IUPAC name of S-[4-[4-[2-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]benzoyl]sulfanylphenyl]sulfanylphenyl] 2-[(3-methylcyclopenta-2,4-dien-1-yl)methoxy]benzenecarbothioate?
The IUPAC name of S-[4-[4-[2-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]benzoyl]sulfanylphenyl]sulfanylphenyl] 2-[(3-methylcyclopenta-2,4-dien-1-yl)methoxy]benzenecarbothioate (CID 147418347) is S-[4-[4-[2-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]benzoyl]sulfanylphenyl]sulfanylphenyl] 2-[(3-methylcyclopenta-2,4-dien-1-yl)methoxy]benzenecarbothioate.
What is the SMILES notation for S-[4-[4-[2-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]benzoyl]sulfanylphenyl]sulfanylphenyl] 2-[(3-methylcyclopenta-2,4-dien-1-yl)methoxy]benzenecarbothioate?
The canonical SMILES for S-[4-[4-[2-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]benzoyl]sulfanylphenyl]sulfanylphenyl] 2-[(3-methylcyclopenta-2,4-dien-1-yl)methoxy]benzenecarbothioate is CC1=CC(COc2ccccc2C(=O)Sc2ccc(Sc3ccc(SC(=O)c4ccccc4OCC4=CC=C(C)C4)cc3)cc2)C=C1.
What is the InChIKey of S-[4-[4-[2-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]benzoyl]sulfanylphenyl]sulfanylphenyl] 2-[(3-methylcyclopenta-2,4-dien-1-yl)methoxy]benzenecarbothioate?
The InChIKey is DRZCGGWRSQHURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34O4S3/c1-27-11-13-29(23-27)25-43-37-9-5-3-7-35(37)39(41)46-33-19-15-31(16-20-33)45-32-17-21-34(22-18-32)47-40(42)36-8-4-6-10-38(36)44-26-30-14-12-28(2)24-30/h3-23,29H,24-26H2,1-2H3.
What are the key properties of S-[4-[4-[2-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]benzoyl]sulfanylphenyl]sulfanylphenyl] 2-[(3-methylcyclopenta-2,4-dien-1-yl)methoxy]benzenecarbothioate?
S-[4-[4-[2-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]benzoyl]sulfanylphenyl]sulfanylphenyl] 2-[(3-methylcyclopenta-2,4-dien-1-yl)methoxy]benzenecarbothioate has a molecular weight of 674.91 g/mol, XLogP of 10.87, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-[2-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]benzoyl]sulfanylphenyl]sulfanylphenyl] 2-[(3-methylcyclopenta-2,4-dien-1-yl)methoxy]benzenecarbothioate is sourced from PubChem (CID 147418347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).