2-[bis(methylsulfanyl)methylidene]-1-prop-2-enylacenaphthylen-1-ol

C18H18OS2 — CID 11771423

IUPAC2-[bis(methylsulfanyl)methylidene]-1-prop-2-enylacenaphthylen-1-ol
SMILESC=CCC1(O)C(=C(SC)SC)c2cccc3cccc1c23
InChIInChI=1S/C18H18OS2/c1-4-11-18(19)14-10-6-8-12-7-5-9-13(15(12)14)16(18)17(20-2)21-3/h4-10,19H,1,11H2,2-3H3
InChIKeyMGLKAIQXXBUKCN-UHFFFAOYSA-N
MW314.48 g/mol
LogP5.01
Rot. Bonds4

About 2-[bis(methylsulfanyl)methylidene]-1-prop-2-enylacenaphthylen-1-ol

2-[bis(methylsulfanyl)methylidene]-1-prop-2-enylacenaphthylen-1-ol (PubChem CID 11771423) has the molecular formula C18H18OS2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 2-[bis(methylsulfanyl)methylidene]-1-prop-2-enylacenaphthylen-1-ol.

Molecular Properties

Compound Name2-[bis(methylsulfanyl)methylidene]-1-prop-2-enylacenaphthylen-1-ol
PubChem CID11771423
Molecular FormulaC18H18OS2
Molecular Weight314.48 g/mol
Exact Mass314.08
IUPAC Name2-[bis(methylsulfanyl)methylidene]-1-prop-2-enylacenaphthylen-1-ol
SMILESC=CCC1(O)C(=C(SC)SC)c2cccc3cccc1c23
InChIInChI=1S/C18H18OS2/c1-4-11-18(19)14-10-6-8-12-7-5-9-13(15(12)14)16(18)17(20-2)21-3/h4-10,19H,1,11H2,2-3H3
InChIKeyMGLKAIQXXBUKCN-UHFFFAOYSA-N
XLogP5.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylidene-1-prop-2-enyl-2H-inden-1-ol
CID 86041926
9,9,18,18,27,27-hexakis(prop-2-enyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 11628484
(7R)-7-prop-2-enylbicyclo[4.2.0]octa-1,3,5-trien-7-ol
CID 100988172
4,10-dihydroxy-3-methoxy-10-prop-2-enylanthracen-9-one
CID 12065684
trimethyl-(9-prop-2-enylfluoren-9-yl)oxysilane
CID 71366117
1-chloro-9,9-bis(prop-2-enyl)fluorene
CID 174649432
6,12-dimethyl-6,12-bis(prop-2-enyl)indeno[1,2-b]fluorene
CID 155763593
3-hydroxy-3-prop-2-enyl-2H-isoindol-1-one
CID 14902933
nonacyclo[12.12.9.127,31.01,14.02,7.08,13.015,20.021,26.035,36]hexatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31(36),32,34-heptadecaene
CID 101134797
2-(9-prop-2-enylfluoren-9-yl)ethanol
CID 11391058
ethane;N-(2-ethenylacenaphthylen-1-yl)methanimine;hydrate
CID 145167469
26-methyl-9,18-bis(prop-2-enyl)-27-prop-2-ynylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,22,24-undecaene-9,18,27-triol
CID 163664224

Frequently Asked Questions

What is the IUPAC name of 2-[bis(methylsulfanyl)methylidene]-1-prop-2-enylacenaphthylen-1-ol?
The IUPAC name of 2-[bis(methylsulfanyl)methylidene]-1-prop-2-enylacenaphthylen-1-ol (CID 11771423) is 2-[bis(methylsulfanyl)methylidene]-1-prop-2-enylacenaphthylen-1-ol.
What is the SMILES notation for 2-[bis(methylsulfanyl)methylidene]-1-prop-2-enylacenaphthylen-1-ol?
The canonical SMILES for 2-[bis(methylsulfanyl)methylidene]-1-prop-2-enylacenaphthylen-1-ol is C=CCC1(O)C(=C(SC)SC)c2cccc3cccc1c23.
What is the InChIKey of 2-[bis(methylsulfanyl)methylidene]-1-prop-2-enylacenaphthylen-1-ol?
The InChIKey is MGLKAIQXXBUKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS2/c1-4-11-18(19)14-10-6-8-12-7-5-9-13(15(12)14)16(18)17(20-2)21-3/h4-10,19H,1,11H2,2-3H3.
What are the key properties of 2-[bis(methylsulfanyl)methylidene]-1-prop-2-enylacenaphthylen-1-ol?
2-[bis(methylsulfanyl)methylidene]-1-prop-2-enylacenaphthylen-1-ol has a molecular weight of 314.48 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(methylsulfanyl)methylidene]-1-prop-2-enylacenaphthylen-1-ol is sourced from PubChem (CID 11771423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).