trimethyl(pyren-4-ylmethyl)-λ4-sulfane

C20H20S — CID 89370316

IUPACtrimethyl(pyren-4-ylmethyl)-λ4-sulfane
SMILESCS(C)(C)Cc1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C20H20S/c1-21(2,3)13-17-12-16-8-4-6-14-10-11-15-7-5-9-18(17)20(15)19(14)16/h4-12H,13H2,1-3H3
InChIKeyCIICIFHEBXBLBZ-UHFFFAOYSA-N
MW292.45 g/mol
LogP5.78
Rot. Bonds2

About trimethyl(pyren-4-ylmethyl)-λ4-sulfane

trimethyl(pyren-4-ylmethyl)-λ4-sulfane (PubChem CID 89370316) has the molecular formula C20H20S and a molecular weight of 292.45 g/mol. Its IUPAC name is trimethyl(pyren-4-ylmethyl)-λ4-sulfane.

Molecular Properties

Compound Nametrimethyl(pyren-4-ylmethyl)-λ4-sulfane
PubChem CID89370316
Molecular FormulaC20H20S
Molecular Weight292.45 g/mol
Exact Mass292.13
IUPAC Nametrimethyl(pyren-4-ylmethyl)-λ4-sulfane
SMILESCS(C)(C)Cc1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C20H20S/c1-21(2,3)13-17-12-16-8-4-6-14-10-11-15-7-5-9-18(17)20(15)19(14)16/h4-12H,13H2,1-3H3
InChIKeyCIICIFHEBXBLBZ-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.45
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylpropyl)pyrene
CID 18737026
octacyclo[19.7.1.114,18.02,19.04,17.07,16.010,15.025,29]triaconta-1(28),2,4(17),5,7(16),8,10(15),11,13,18(30),19,21,23,25(29),26-pentadecaene
CID 21087928
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689
[1-(hydroxymethyl)pyren-2-yl]methanol
CID 54570957
1-ethylpyrene;methane
CID 142201759
1-ethylpyrene;propane
CID 144711239
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
4-bromopyrene
CID 3014036
heptacyclo[12.12.0.02,11.03,8.04,25.017,26.019,24]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaene
CID 6455215
dodecacyclo[20.16.0.02,19.03,16.04,13.05,38.06,35.07,12.08,33.024,37.027,36.029,34]octatriaconta-1(38),2(19),3(16),4(13),5,7,9,11,14,17,20,22,24(37),25,27(36),28,30,32,34-nonadecaene
CID 21082989
4-fluoropyrene
CID 15263498
pyren-4-ylmethyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 134342747

Frequently Asked Questions

What is the IUPAC name of trimethyl(pyren-4-ylmethyl)-λ4-sulfane?
The IUPAC name of trimethyl(pyren-4-ylmethyl)-λ4-sulfane (CID 89370316) is trimethyl(pyren-4-ylmethyl)-λ4-sulfane.
What is the SMILES notation for trimethyl(pyren-4-ylmethyl)-λ4-sulfane?
The canonical SMILES for trimethyl(pyren-4-ylmethyl)-λ4-sulfane is CS(C)(C)Cc1cc2cccc3ccc4cccc1c4c32.
What is the InChIKey of trimethyl(pyren-4-ylmethyl)-λ4-sulfane?
The InChIKey is CIICIFHEBXBLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20S/c1-21(2,3)13-17-12-16-8-4-6-14-10-11-15-7-5-9-18(17)20(15)19(14)16/h4-12H,13H2,1-3H3.
What are the key properties of trimethyl(pyren-4-ylmethyl)-λ4-sulfane?
trimethyl(pyren-4-ylmethyl)-λ4-sulfane has a molecular weight of 292.45 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(pyren-4-ylmethyl)-λ4-sulfane is sourced from PubChem (CID 89370316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).