2-[bis(methylsulfanyl)methylidene]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one

C16H18O2S2 — CID 3338854

IUPAC2-[bis(methylsulfanyl)methylidene]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one
SMILESCOc1ccc(C=C2CCC(=C(SC)SC)C2=O)cc1
InChIInChI=1S/C16H18O2S2/c1-18-13-7-4-11(5-8-13)10-12-6-9-14(15(12)17)16(19-2)20-3/h4-5,7-8,10H,6,9H2,1-3H3
InChIKeyKDPRFAAFGQHLEB-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.38
Rot. Bonds4

About 2-[bis(methylsulfanyl)methylidene]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one

2-[bis(methylsulfanyl)methylidene]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one (PubChem CID 3338854) has the molecular formula C16H18O2S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-[bis(methylsulfanyl)methylidene]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name2-[bis(methylsulfanyl)methylidene]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one
PubChem CID3338854
Molecular FormulaC16H18O2S2
Molecular Weight306.45 g/mol
Exact Mass306.07
IUPAC Name2-[bis(methylsulfanyl)methylidene]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one
SMILESCOc1ccc(C=C2CCC(=C(SC)SC)C2=O)cc1
InChIInChI=1S/C16H18O2S2/c1-18-13-7-4-11(5-8-13)10-12-6-9-14(15(12)17)16(19-2)20-3/h4-5,7-8,10H,6,9H2,1-3H3
InChIKeyKDPRFAAFGQHLEB-UHFFFAOYSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6Z)-2-[bis(methylsulfanyl)methylidene]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-one
CID 2468307
2-[bis(methylsulfanyl)methylidene]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-one
CID 5239741
2-[(4-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one
CID 67064867
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid
CID 9447278
(2E,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one
CID 2313566
(2Z)-2-[(4-chlorophenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one
CID 6048945
6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2738104
1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one;hydrochloride
CID 73243048
2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 71899687
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzonitrile
CID 6212947
6-hydroxy-2-[(4-methoxyphenyl)methylidene]-3H-inden-1-one
CID 174901660
(2E)-2-benzylidene-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 154112357

Frequently Asked Questions

What is the IUPAC name of 2-[bis(methylsulfanyl)methylidene]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one?
The IUPAC name of 2-[bis(methylsulfanyl)methylidene]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one (CID 3338854) is 2-[bis(methylsulfanyl)methylidene]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for 2-[bis(methylsulfanyl)methylidene]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for 2-[bis(methylsulfanyl)methylidene]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one is COc1ccc(C=C2CCC(=C(SC)SC)C2=O)cc1.
What is the InChIKey of 2-[bis(methylsulfanyl)methylidene]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one?
The InChIKey is KDPRFAAFGQHLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S2/c1-18-13-7-4-11(5-8-13)10-12-6-9-14(15(12)17)16(19-2)20-3/h4-5,7-8,10H,6,9H2,1-3H3.
What are the key properties of 2-[bis(methylsulfanyl)methylidene]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one?
2-[bis(methylsulfanyl)methylidene]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one has a molecular weight of 306.45 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(methylsulfanyl)methylidene]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 3338854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).