1-(2,2-dimethylpropyl)dibenzothiophene

C17H18S — CID 139500455

IUPAC1-(2,2-dimethylpropyl)dibenzothiophene
SMILESCC(C)(C)Cc1cccc2sc3ccccc3c12
InChIInChI=1S/C17H18S/c1-17(2,3)11-12-7-6-10-15-16(12)13-8-4-5-9-14(13)18-15/h4-10H,11H2,1-3H3
InChIKeyJZOCBVNKMDPQIH-UHFFFAOYSA-N
MW254.40 g/mol
LogP5.64
Rot. Bonds1

About 1-(2,2-dimethylpropyl)dibenzothiophene

1-(2,2-dimethylpropyl)dibenzothiophene (PubChem CID 139500455) has the molecular formula C17H18S and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)dibenzothiophene.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)dibenzothiophene
PubChem CID139500455
Molecular FormulaC17H18S
Molecular Weight254.40 g/mol
Exact Mass254.11
IUPAC Name1-(2,2-dimethylpropyl)dibenzothiophene
SMILESCC(C)(C)Cc1cccc2sc3ccccc3c12
InChIInChI=1S/C17H18S/c1-17(2,3)11-12-7-6-10-15-16(12)13-8-4-5-9-14(13)18-15/h4-10H,11H2,1-3H3
InChIKeyJZOCBVNKMDPQIH-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.40
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(methoxymethyl)dibenzothiophene
CID 174808935
1-[4-(2,2-dimethylpropyl)phenyl]dibenzothiophene
CID 154989327
1-methyldibenzothiophene
CID 23839
1-tert-butyl-6-(2-dibenzothiophen-1-yl-2-methylpropyl)dibenzofuran
CID 170102504
bis(dibenzothiophene);ethane
CID 143921746
2-[3-(2,2-dimethylpropyl)phenyl]dibenzothiophene
CID 154989313
ethane;4-ethyldibenzothiophene
CID 123227550
dibenzothiophene;methane
CID 162233710
14-tert-butyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 129035064
dibenzothiophene;ethane;molecular hydrogen
CID 145320534
18,19-dipropyl-11,16,21,26-tetrathianonacyclo[18.14.0.02,17.03,15.04,12.05,10.022,34.025,33.027,32]tetratriaconta-1(20),2(17),3(15),4(12),5,7,9,13,18,22(34),23,25(33),27,29,31-pentadecaene
CID 132568977
dibenzothiophene-1-diazonium
CID 71331695

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)dibenzothiophene?
The IUPAC name of 1-(2,2-dimethylpropyl)dibenzothiophene (CID 139500455) is 1-(2,2-dimethylpropyl)dibenzothiophene.
What is the SMILES notation for 1-(2,2-dimethylpropyl)dibenzothiophene?
The canonical SMILES for 1-(2,2-dimethylpropyl)dibenzothiophene is CC(C)(C)Cc1cccc2sc3ccccc3c12.
What is the InChIKey of 1-(2,2-dimethylpropyl)dibenzothiophene?
The InChIKey is JZOCBVNKMDPQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18S/c1-17(2,3)11-12-7-6-10-15-16(12)13-8-4-5-9-14(13)18-15/h4-10H,11H2,1-3H3.
What are the key properties of 1-(2,2-dimethylpropyl)dibenzothiophene?
1-(2,2-dimethylpropyl)dibenzothiophene has a molecular weight of 254.40 g/mol, XLogP of 5.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)dibenzothiophene is sourced from PubChem (CID 139500455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).