2-methyl-1-[(Z)-3-(4-methylphenyl)prop-1-enyl]naphtho[1,2-b][1]benzothiole

C27H22S — CID 144960094

IUPAC2-methyl-1-[(Z)-3-(4-methylphenyl)prop-1-enyl]naphtho[1,2-b][1]benzothiole
SMILESCc1ccc(C/C=C\c2c(C)ccc3ccc4c5ccccc5sc4c23)cc1
InChIInChI=1S/C27H22S/c1-18-10-13-20(14-11-18)6-5-8-22-19(2)12-15-21-16-17-24-23-7-3-4-9-25(23)28-27(24)26(21)22/h3-5,7-17H,6H2,1-2H3/b8-5-
InChIKeyGBZFEIAIAWKXEL-YVMONPNESA-N
MW378.54 g/mol
LogP8.08
Rot. Bonds3

About 2-methyl-1-[(Z)-3-(4-methylphenyl)prop-1-enyl]naphtho[1,2-b][1]benzothiole

2-methyl-1-[(Z)-3-(4-methylphenyl)prop-1-enyl]naphtho[1,2-b][1]benzothiole (PubChem CID 144960094) has the molecular formula C27H22S and a molecular weight of 378.54 g/mol. Its IUPAC name is 2-methyl-1-[(Z)-3-(4-methylphenyl)prop-1-enyl]naphtho[1,2-b][1]benzothiole.

Molecular Properties

Compound Name2-methyl-1-[(Z)-3-(4-methylphenyl)prop-1-enyl]naphtho[1,2-b][1]benzothiole
PubChem CID144960094
Molecular FormulaC27H22S
Molecular Weight378.54 g/mol
Exact Mass378.14
IUPAC Name2-methyl-1-[(Z)-3-(4-methylphenyl)prop-1-enyl]naphtho[1,2-b][1]benzothiole
SMILESCc1ccc(C/C=C\c2c(C)ccc3ccc4c5ccccc5sc4c23)cc1
InChIInChI=1S/C27H22S/c1-18-10-13-20(14-11-18)6-5-8-22-19(2)12-15-21-16-17-24-23-7-3-4-9-25(23)28-27(24)26(21)22/h3-5,7-17H,6H2,1-2H3/b8-5-
InChIKeyGBZFEIAIAWKXEL-YVMONPNESA-N
XLogP8.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.54
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 13284338
19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 90267086
19-(3-triphenylen-2-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 90337097
17-(4-methoxyphenyl)-35-(4-methylphenyl)-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1,3,5(13),7,9,11,14,16,18,20,22(34),23(31),25,27,29,32,35-heptadecaene
CID 89416899
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
N-methyl-N-(4-methylphenyl)dibenzothiophen-4-amine
CID 138652425
1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
CID 158815126
bis(1-methyldibenzothiophene);bis(2-methyldibenzothiophene);bis(3-methyldibenzothiophene);4-methyldibenzothiophene;toluene
CID 157283960
bis(1-methyldibenzothiophene);bis(2-methyldibenzothiophene);tris(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
CID 158221081
7-[4-(10-phenylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene
CID 130213013
2-dibenzothiophen-4-yl-4-(7-methyldibenzofuran-3-yl)-6-phenanthren-4-yl-1,3,5-triazine
CID 169278693
2,4-diphenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-19-yl)phenyl]-1,3,5-triazine
CID 170268952

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(Z)-3-(4-methylphenyl)prop-1-enyl]naphtho[1,2-b][1]benzothiole?
The IUPAC name of 2-methyl-1-[(Z)-3-(4-methylphenyl)prop-1-enyl]naphtho[1,2-b][1]benzothiole (CID 144960094) is 2-methyl-1-[(Z)-3-(4-methylphenyl)prop-1-enyl]naphtho[1,2-b][1]benzothiole.
What is the SMILES notation for 2-methyl-1-[(Z)-3-(4-methylphenyl)prop-1-enyl]naphtho[1,2-b][1]benzothiole?
The canonical SMILES for 2-methyl-1-[(Z)-3-(4-methylphenyl)prop-1-enyl]naphtho[1,2-b][1]benzothiole is Cc1ccc(C/C=C\c2c(C)ccc3ccc4c5ccccc5sc4c23)cc1.
What is the InChIKey of 2-methyl-1-[(Z)-3-(4-methylphenyl)prop-1-enyl]naphtho[1,2-b][1]benzothiole?
The InChIKey is GBZFEIAIAWKXEL-YVMONPNESA-N. The full InChI is InChI=1S/C27H22S/c1-18-10-13-20(14-11-18)6-5-8-22-19(2)12-15-21-16-17-24-23-7-3-4-9-25(23)28-27(24)26(21)22/h3-5,7-17H,6H2,1-2H3/b8-5-.
What are the key properties of 2-methyl-1-[(Z)-3-(4-methylphenyl)prop-1-enyl]naphtho[1,2-b][1]benzothiole?
2-methyl-1-[(Z)-3-(4-methylphenyl)prop-1-enyl]naphtho[1,2-b][1]benzothiole has a molecular weight of 378.54 g/mol, XLogP of 8.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(Z)-3-(4-methylphenyl)prop-1-enyl]naphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 144960094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).