1,4-dimethyl-1,2-dihydrobenzo[e][1]benzothiole

C14H14S — CID 123776861

IUPAC1,4-dimethyl-1,2-dihydrobenzo[e][1]benzothiole
SMILESCc1cc2ccccc2c2c1SCC2C
InChIInChI=1S/C14H14S/c1-9-7-11-5-3-4-6-12(11)13-10(2)8-15-14(9)13/h3-7,10H,8H2,1-2H3
InChIKeyITYFGOTTWHPLIQ-UHFFFAOYSA-N
MW214.33 g/mol
LogP4.36
Rot. Bonds

About 1,4-dimethyl-1,2-dihydrobenzo[e][1]benzothiole

1,4-dimethyl-1,2-dihydrobenzo[e][1]benzothiole (PubChem CID 123776861) has the molecular formula C14H14S and a molecular weight of 214.33 g/mol. Its IUPAC name is 1,4-dimethyl-1,2-dihydrobenzo[e][1]benzothiole.

Molecular Properties

Compound Name1,4-dimethyl-1,2-dihydrobenzo[e][1]benzothiole
PubChem CID123776861
Molecular FormulaC14H14S
Molecular Weight214.33 g/mol
Exact Mass214.08
IUPAC Name1,4-dimethyl-1,2-dihydrobenzo[e][1]benzothiole
SMILESCc1cc2ccccc2c2c1SCC2C
InChIInChI=1S/C14H14S/c1-9-7-11-5-3-4-6-12(11)13-10(2)8-15-14(9)13/h3-7,10H,8H2,1-2H3
InChIKeyITYFGOTTWHPLIQ-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,4-dimethyl-1,2-dihydrobenzo[e][1]benzothiole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10,15-dimethyl-12,13-dithiapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
CID 57370960
3,4-dimethyl-2,3-dihydro-1-benzothiophene
CID 23165633
2-methylnaphtho[1,2-b]oxirene
CID 141434022
ethane;methane;9-methylphenanthrene
CID 169171289
1,3-dimethylnaphthalene;ethane
CID 145447624
ethane;methane;9-methylphenanthrene
CID 144916914
3-methyl-2-phenylnaphthalen-1-ol
CID 68536757
1,3,10-trimethylphenanthrene
CID 12996190
10,16-dimethyl-13-prop-2-enylidene-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 134878169
1-methyl-3-(4-methylnaphthalen-2-yl)naphthalene
CID 58049667
(2S)-2-anthracen-9-yloxirane
CID 102063166
1-(2,3-dimethylnaphthalen-1-yl)ethanone
CID 19884371

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-1,2-dihydrobenzo[e][1]benzothiole?
The IUPAC name of 1,4-dimethyl-1,2-dihydrobenzo[e][1]benzothiole (CID 123776861) is 1,4-dimethyl-1,2-dihydrobenzo[e][1]benzothiole.
What is the SMILES notation for 1,4-dimethyl-1,2-dihydrobenzo[e][1]benzothiole?
The canonical SMILES for 1,4-dimethyl-1,2-dihydrobenzo[e][1]benzothiole is Cc1cc2ccccc2c2c1SCC2C.
What is the InChIKey of 1,4-dimethyl-1,2-dihydrobenzo[e][1]benzothiole?
The InChIKey is ITYFGOTTWHPLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14S/c1-9-7-11-5-3-4-6-12(11)13-10(2)8-15-14(9)13/h3-7,10H,8H2,1-2H3.
What are the key properties of 1,4-dimethyl-1,2-dihydrobenzo[e][1]benzothiole?
1,4-dimethyl-1,2-dihydrobenzo[e][1]benzothiole has a molecular weight of 214.33 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-1,2-dihydrobenzo[e][1]benzothiole is sourced from PubChem (CID 123776861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).