2-[(4-methoxyphenyl)methyltrisulfanyl]-4-thiophen-2-ylpyrimidine;1-methoxy-4-(trisulfanylmethyl)benzene

C24H24N2O2S7 — CID 162031825

IUPAC2-[(4-methoxyphenyl)methyltrisulfanyl]-4-thiophen-2-ylpyrimidine;1-methoxy-4-(trisulfanylmethyl)benzene
SMILESCOc1ccc(CSSS)cc1.COc1ccc(CSSSc2nccc(-c3cccs3)n2)cc1
InChIInChI=1S/C16H14N2OS4.C8H10OS3/c1-19-13-6-4-12(5-7-13)11-21-23-22-16-17-9-8-14(18-16)15-3-2-10-20-15;1-9-8-4-2-7(3-5-8)6-11-12-10/h2-10H,11H2,1H3;2-5,10H,6H2,1H3
InChIKeyYWCVYDPSGLNWRP-UHFFFAOYSA-N
MW596.94 g/mol
LogP9.22
Rot. Bonds11

About 2-[(4-methoxyphenyl)methyltrisulfanyl]-4-thiophen-2-ylpyrimidine;1-methoxy-4-(trisulfanylmethyl)benzene

2-[(4-methoxyphenyl)methyltrisulfanyl]-4-thiophen-2-ylpyrimidine;1-methoxy-4-(trisulfanylmethyl)benzene (PubChem CID 162031825) has the molecular formula C24H24N2O2S7 and a molecular weight of 596.94 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyltrisulfanyl]-4-thiophen-2-ylpyrimidine;1-methoxy-4-(trisulfanylmethyl)benzene.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyltrisulfanyl]-4-thiophen-2-ylpyrimidine;1-methoxy-4-(trisulfanylmethyl)benzene
PubChem CID162031825
Molecular FormulaC24H24N2O2S7
Molecular Weight596.94 g/mol
Exact Mass595.99
IUPAC Name2-[(4-methoxyphenyl)methyltrisulfanyl]-4-thiophen-2-ylpyrimidine;1-methoxy-4-(trisulfanylmethyl)benzene
SMILESCOc1ccc(CSSS)cc1.COc1ccc(CSSSc2nccc(-c3cccs3)n2)cc1
InChIInChI=1S/C16H14N2OS4.C8H10OS3/c1-19-13-6-4-12(5-7-13)11-21-23-22-16-17-9-8-14(18-16)15-3-2-10-20-15;1-9-8-4-2-7(3-5-8)6-11-12-10/h2-10H,11H2,1H3;2-5,10H,6H2,1H3
InChIKeyYWCVYDPSGLNWRP-UHFFFAOYSA-N
XLogP9.22
TPSA44.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500596.94
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyltrisulfanyl]-4-thiophen-2-ylpyrimidine;1-methoxy-4-(trisulfanylmethyl)benzene?
The IUPAC name of 2-[(4-methoxyphenyl)methyltrisulfanyl]-4-thiophen-2-ylpyrimidine;1-methoxy-4-(trisulfanylmethyl)benzene (CID 162031825) is 2-[(4-methoxyphenyl)methyltrisulfanyl]-4-thiophen-2-ylpyrimidine;1-methoxy-4-(trisulfanylmethyl)benzene.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyltrisulfanyl]-4-thiophen-2-ylpyrimidine;1-methoxy-4-(trisulfanylmethyl)benzene?
The canonical SMILES for 2-[(4-methoxyphenyl)methyltrisulfanyl]-4-thiophen-2-ylpyrimidine;1-methoxy-4-(trisulfanylmethyl)benzene is COc1ccc(CSSS)cc1.COc1ccc(CSSSc2nccc(-c3cccs3)n2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyltrisulfanyl]-4-thiophen-2-ylpyrimidine;1-methoxy-4-(trisulfanylmethyl)benzene?
The InChIKey is YWCVYDPSGLNWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS4.C8H10OS3/c1-19-13-6-4-12(5-7-13)11-21-23-22-16-17-9-8-14(18-16)15-3-2-10-20-15;1-9-8-4-2-7(3-5-8)6-11-12-10/h2-10H,11H2,1H3;2-5,10H,6H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyltrisulfanyl]-4-thiophen-2-ylpyrimidine;1-methoxy-4-(trisulfanylmethyl)benzene?
2-[(4-methoxyphenyl)methyltrisulfanyl]-4-thiophen-2-ylpyrimidine;1-methoxy-4-(trisulfanylmethyl)benzene has a molecular weight of 596.94 g/mol, XLogP of 9.22, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyltrisulfanyl]-4-thiophen-2-ylpyrimidine;1-methoxy-4-(trisulfanylmethyl)benzene is sourced from PubChem (CID 162031825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).