2,5-dimethyl-3-[(Z)-prop-1-enyl]-1-benzothiophene

C13H14S — CID 174370194

IUPAC2,5-dimethyl-3-[(Z)-prop-1-enyl]-1-benzothiophene
SMILESC/C=C\c1c(C)sc2ccc(C)cc12
InChIInChI=1S/C13H14S/c1-4-5-11-10(3)14-13-7-6-9(2)8-12(11)13/h4-8H,1-3H3/b5-4-
InChIKeyCVCDYOSLKXEHEG-PLNGDYQASA-N
MW202.32 g/mol
LogP4.55
Rot. Bonds1

About 2,5-dimethyl-3-[(Z)-prop-1-enyl]-1-benzothiophene

2,5-dimethyl-3-[(Z)-prop-1-enyl]-1-benzothiophene (PubChem CID 174370194) has the molecular formula C13H14S and a molecular weight of 202.32 g/mol. Its IUPAC name is 2,5-dimethyl-3-[(Z)-prop-1-enyl]-1-benzothiophene.

Molecular Properties

Compound Name2,5-dimethyl-3-[(Z)-prop-1-enyl]-1-benzothiophene
PubChem CID174370194
Molecular FormulaC13H14S
Molecular Weight202.32 g/mol
Exact Mass202.08
IUPAC Name2,5-dimethyl-3-[(Z)-prop-1-enyl]-1-benzothiophene
SMILESC/C=C\c1c(C)sc2ccc(C)cc12
InChIInChI=1S/C13H14S/c1-4-5-11-10(3)14-13-7-6-9(2)8-12(11)13/h4-8H,1-3H3/b5-4-
InChIKeyCVCDYOSLKXEHEG-PLNGDYQASA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one
CID 10385011
2-[(Z)-but-2-enyl]-3-ethenyl-5-methyl-1-benzothiophene
CID 144876169
6,18-dimethyl-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
CID 155358638
3-[(Z)-3-aminoprop-1-enyl]-2-methyl-1-benzothiophen-5-amine
CID 155394331
2,5-dimethyl-1-benzothiophene-3-carbonitrile
CID 84739601
4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene
CID 145067584
8-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-5-yl]-10-oxa-5,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene
CID 144848461
2-(2,5-dimethylphenyl)-1,4-dimethylbenzene;ethane;2-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene
CID 144613484
3-(chloromethyl)-2-fluoro-5-methyl-1-benzothiophene
CID 130951803
5,10,17-trimethyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaene
CID 134909158
3-[(1Z)-buta-1,3-dienyl]-2-methylbenzo[f][1]benzothiole
CID 138493789
4-methyl-1,2-bis(prop-1-enyl)benzene
CID 123860463

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-[(Z)-prop-1-enyl]-1-benzothiophene?
The IUPAC name of 2,5-dimethyl-3-[(Z)-prop-1-enyl]-1-benzothiophene (CID 174370194) is 2,5-dimethyl-3-[(Z)-prop-1-enyl]-1-benzothiophene.
What is the SMILES notation for 2,5-dimethyl-3-[(Z)-prop-1-enyl]-1-benzothiophene?
The canonical SMILES for 2,5-dimethyl-3-[(Z)-prop-1-enyl]-1-benzothiophene is C/C=C\c1c(C)sc2ccc(C)cc12.
What is the InChIKey of 2,5-dimethyl-3-[(Z)-prop-1-enyl]-1-benzothiophene?
The InChIKey is CVCDYOSLKXEHEG-PLNGDYQASA-N. The full InChI is InChI=1S/C13H14S/c1-4-5-11-10(3)14-13-7-6-9(2)8-12(11)13/h4-8H,1-3H3/b5-4-.
What are the key properties of 2,5-dimethyl-3-[(Z)-prop-1-enyl]-1-benzothiophene?
2,5-dimethyl-3-[(Z)-prop-1-enyl]-1-benzothiophene has a molecular weight of 202.32 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-[(Z)-prop-1-enyl]-1-benzothiophene is sourced from PubChem (CID 174370194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).