1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol

C14H17BrOS — CID 81153135

IUPAC1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol
SMILESCCC(C)(C)C(O)c1csc2c(Br)cccc12
InChIInChI=1S/C14H17BrOS/c1-4-14(2,3)13(16)10-8-17-12-9(10)6-5-7-11(12)15/h5-8,13,16H,4H2,1-3H3
InChIKeyQBIGUNKYSIORGX-UHFFFAOYSA-N
MW313.26 g/mol
LogP5.13
Rot. Bonds3

About 1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol

1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol (PubChem CID 81153135) has the molecular formula C14H17BrOS and a molecular weight of 313.26 g/mol. Its IUPAC name is 1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol.

Molecular Properties

Compound Name1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol
PubChem CID81153135
Molecular FormulaC14H17BrOS
Molecular Weight313.26 g/mol
Exact Mass312.02
IUPAC Name1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol
SMILESCCC(C)(C)C(O)c1csc2c(Br)cccc12
InChIInChI=1S/C14H17BrOS/c1-4-14(2,3)13(16)10-8-17-12-9(10)6-5-7-11(12)15/h5-8,13,16H,4H2,1-3H3
InChIKeyQBIGUNKYSIORGX-UHFFFAOYSA-N
XLogP5.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.26
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bromo-1-benzothiophen-3-yl)-N-ethyl-2,2-dimethylbutan-1-amine
CID 81141920
5-amino-5-(7-bromo-1-benzothiophen-3-yl)-3,3-dimethylpentanamide
CID 81141780
1-(7-bromo-1-benzothiophen-3-yl)-N-ethylbutan-1-amine
CID 81142072
7-bromo-3-(1-chloroethyl)-1-benzothiophene
CID 81146817
7-bromo-3-(1-bromo-3,5,5-trimethylhexyl)-1-benzothiophene
CID 81146415
7-bromo-3-(1-bromo-2-methylpentyl)-1-benzothiophene
CID 81146687
1-(7-bromo-1-benzothiophen-3-yl)-2-(3,4-dimethylphenyl)ethanol
CID 81129023
(7-bromo-1-benzothiophen-3-yl)-(2-methoxyphenyl)methanol
CID 81153527
1-(7-bromo-1-benzothiophen-3-yl)-2-methyl-2-phenylpropan-1-amine
CID 81132063
(7-bromo-1-benzothiophen-3-yl)-(3-methylphenyl)methanol
CID 81153234
7-bromo-3-(1-chloro-2,2,2-trifluoroethyl)-1-benzothiophene
CID 81146675
(7-bromo-1-benzothiophen-3-yl)-(2-iodophenyl)methanol
CID 81153133

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol?
The IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol (CID 81153135) is 1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol.
What is the SMILES notation for 1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol?
The canonical SMILES for 1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol is CCC(C)(C)C(O)c1csc2c(Br)cccc12.
What is the InChIKey of 1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol?
The InChIKey is QBIGUNKYSIORGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrOS/c1-4-14(2,3)13(16)10-8-17-12-9(10)6-5-7-11(12)15/h5-8,13,16H,4H2,1-3H3.
What are the key properties of 1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol?
1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol has a molecular weight of 313.26 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol is sourced from PubChem (CID 81153135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).