7-methyl-1,2-dihydrodibenzothiophene;(3Z)-penta-1,3-diene

C18H20S — CID 142560896

IUPAC7-methyl-1,2-dihydrodibenzothiophene;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.Cc1ccc2c3c(sc2c1)C=CCC3
InChIInChI=1S/C13H12S.C5H8/c1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-3-5-4-2/h3,5-8H,2,4H2,1H3;3-5H,1H2,2H3/b;5-4-
InChIKeyQMDYSBOHABLXRL-GUHKXDMSSA-N
MW268.43 g/mol
LogP5.92
Rot. Bonds1

About 7-methyl-1,2-dihydrodibenzothiophene;(3Z)-penta-1,3-diene

7-methyl-1,2-dihydrodibenzothiophene;(3Z)-penta-1,3-diene (PubChem CID 142560896) has the molecular formula C18H20S and a molecular weight of 268.43 g/mol. Its IUPAC name is 7-methyl-1,2-dihydrodibenzothiophene;(3Z)-penta-1,3-diene.

Molecular Properties

Compound Name7-methyl-1,2-dihydrodibenzothiophene;(3Z)-penta-1,3-diene
PubChem CID142560896
Molecular FormulaC18H20S
Molecular Weight268.43 g/mol
Exact Mass268.13
IUPAC Name7-methyl-1,2-dihydrodibenzothiophene;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.Cc1ccc2c3c(sc2c1)C=CCC3
InChIInChI=1S/C13H12S.C5H8/c1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-3-5-4-2/h3,5-8H,2,4H2,1H3;3-5H,1H2,2H3/b;5-4-
InChIKeyQMDYSBOHABLXRL-GUHKXDMSSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.43
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8,9-dihydrodibenzothiophen-2-amine
CID 129172968
(2E,3Z)-2-but-2-enylidene-3-ethylidene-4,5-dihydro-1-benzothiophene
CID 139390573
8,9-dihydrodibenzothiophene-3,4-diamine
CID 70651864
6-methyl-1,2-dihydrotriphenylene
CID 123255484
N-(3-phenanthren-3-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-8,9-dihydrodibenzothiophen-3-amine
CID 142614622
1-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-N-[2,7-dimethyl-10-(methylideneamino)phenanthren-9-yl]ethanimine
CID 88905771
6,9-dimethyl-3,4-dihydrocarbazole
CID 134550715
7,19-dimethyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 156529970
(3E)-penta-1,3-diene
CID 71777643
2-(8,9-dihydrodibenzothiophen-2-yl)-4-(7-methylnaphtho[1,2-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 155034946
N-(8,9-dihydrodibenzothiophen-3-yl)-N-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine
CID 145354444
6-methyl-16-pent-4-enyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 145017975

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,2-dihydrodibenzothiophene;(3Z)-penta-1,3-diene?
The IUPAC name of 7-methyl-1,2-dihydrodibenzothiophene;(3Z)-penta-1,3-diene (CID 142560896) is 7-methyl-1,2-dihydrodibenzothiophene;(3Z)-penta-1,3-diene.
What is the SMILES notation for 7-methyl-1,2-dihydrodibenzothiophene;(3Z)-penta-1,3-diene?
The canonical SMILES for 7-methyl-1,2-dihydrodibenzothiophene;(3Z)-penta-1,3-diene is C=C/C=C\C.Cc1ccc2c3c(sc2c1)C=CCC3.
What is the InChIKey of 7-methyl-1,2-dihydrodibenzothiophene;(3Z)-penta-1,3-diene?
The InChIKey is QMDYSBOHABLXRL-GUHKXDMSSA-N. The full InChI is InChI=1S/C13H12S.C5H8/c1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-3-5-4-2/h3,5-8H,2,4H2,1H3;3-5H,1H2,2H3/b;5-4-.
What are the key properties of 7-methyl-1,2-dihydrodibenzothiophene;(3Z)-penta-1,3-diene?
7-methyl-1,2-dihydrodibenzothiophene;(3Z)-penta-1,3-diene has a molecular weight of 268.43 g/mol, XLogP of 5.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,2-dihydrodibenzothiophene;(3Z)-penta-1,3-diene is sourced from PubChem (CID 142560896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).