1-methyl-2-methylsulfanyltriphenylene

C20H16S — CID 150944687

IUPAC1-methyl-2-methylsulfanyltriphenylene
SMILESCSc1ccc2c3ccccc3c3ccccc3c2c1C
InChIInChI=1S/C20H16S/c1-13-19(21-2)12-11-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)20(13)18/h3-12H,1-2H3
InChIKeyLIUICXIWJDNOKV-UHFFFAOYSA-N
MW288.42 g/mol
LogP6.18
Rot. Bonds1

About 1-methyl-2-methylsulfanyltriphenylene

1-methyl-2-methylsulfanyltriphenylene (PubChem CID 150944687) has the molecular formula C20H16S and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-methyl-2-methylsulfanyltriphenylene.

Molecular Properties

Compound Name1-methyl-2-methylsulfanyltriphenylene
PubChem CID150944687
Molecular FormulaC20H16S
Molecular Weight288.42 g/mol
Exact Mass288.10
IUPAC Name1-methyl-2-methylsulfanyltriphenylene
SMILESCSc1ccc2c3ccccc3c3ccccc3c2c1C
InChIInChI=1S/C20H16S/c1-13-19(21-2)12-11-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)20(13)18/h3-12H,1-2H3
InChIKeyLIUICXIWJDNOKV-UHFFFAOYSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.42
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyltriphenylene;ethane
CID 145144770
azane;2-methyl-1,3-bis(methylsulfanyl)benzene
CID 18755719
nonadecacyclo[38.18.2.02,55.05,54.06,11.012,53.015,52.016,49.019,48.020,25.026,47.029,46.030,43.033,42.034,39.041,58.044,57.045,50.051,56]hexaconta-1,3,5(54),6,8,10,12(53),13,15,17,19(48),20,22,24,26(47),27,29,31,33(42),34,36,38,40,43,45,49,51,55,57,59-triacontaene
CID 58800430
ethane;pentakis(hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene)
CID 162231469
undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene
CID 21083049
hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene;methanethiol
CID 159766512
6,7,19,20,33,34,46,47-octamethyloctacosacyclo[26.26.14.1448,58.131,68.04,56.05,59.08,60.09,14.015,61.017,63.018,66.021,67.022,27.036,41.049,54.165,69.032,75.035,76.042,77.044,79.045,82.055,83.057,81.062,70.064,72.071,80.073,78.074,84]tetraoctaconta-1(55),2,4,6,8(60),9,11,13,15,17,19,21(67),22,24,26,28(68),29,31,33,35(76),36,38,40,42,44,46,48(83),49,51,53,56,58,61,63,65,69(84),70,72,74,77,79,81-dotetracontaene
CID 159123818
nonadecacyclo[78.4.0.02,73.03,8.09,66.010,37.011,16.017,30.018,23.024,29.031,36.038,65.039,44.045,58.046,51.052,57.059,64.067,72.074,79]tetraoctaconta-1(84),2(73),3,5,7,9,11,13,15,17(30),18,20,22,24,26,28,31,33,35,37,39,41,43,45(58),46,48,50,52,54,56,59,61,63,65,67,69,71,74,76,78,80,82-dotetracontaene
CID 162412244
1-chloro-2-methylsulfanylnaphthalene
CID 15311205
heptadecacyclo[36.16.0.02,7.06,15.08,37.09,14.010,35.011,28.012,25.013,18.019,24.029,34.033,42.036,41.039,52.040,45.046,51]tetrapentaconta-1,3,5,7,9,11(28),12(25),13(18),14,16,19,21,23,26,29,31,33(42),34,36(41),37,39(52),40(45),43,46,48,50,53-heptacosaene
CID 11814412
5,6,7,12,13,14-hexamethylpentacene
CID 20682938
1,4,5,8-tetrakis(methylsulfanyl)anthracene
CID 12637826

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-methylsulfanyltriphenylene?
The IUPAC name of 1-methyl-2-methylsulfanyltriphenylene (CID 150944687) is 1-methyl-2-methylsulfanyltriphenylene.
What is the SMILES notation for 1-methyl-2-methylsulfanyltriphenylene?
The canonical SMILES for 1-methyl-2-methylsulfanyltriphenylene is CSc1ccc2c3ccccc3c3ccccc3c2c1C.
What is the InChIKey of 1-methyl-2-methylsulfanyltriphenylene?
The InChIKey is LIUICXIWJDNOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16S/c1-13-19(21-2)12-11-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)20(13)18/h3-12H,1-2H3.
What are the key properties of 1-methyl-2-methylsulfanyltriphenylene?
1-methyl-2-methylsulfanyltriphenylene has a molecular weight of 288.42 g/mol, XLogP of 6.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-methylsulfanyltriphenylene is sourced from PubChem (CID 150944687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).