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

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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).