2-butan-2-yl-3-fluoro-4,5,6,7-tetrahydro-1-benzothiophene

C12H17FS — CID 143781055

IUPAC2-butan-2-yl-3-fluoro-4,5,6,7-tetrahydro-1-benzothiophene
SMILESCCC(C)c1sc2c(c1F)CCCC2
InChIInChI=1S/C12H17FS/c1-3-8(2)12-11(13)9-6-4-5-7-10(9)14-12/h8H,3-7H2,1-2H3
InChIKeyDKYMDPIPAWKPDY-UHFFFAOYSA-N
MW212.33 g/mol
LogP4.28
Rot. Bonds2

About 2-butan-2-yl-3-fluoro-4,5,6,7-tetrahydro-1-benzothiophene

2-butan-2-yl-3-fluoro-4,5,6,7-tetrahydro-1-benzothiophene (PubChem CID 143781055) has the molecular formula C12H17FS and a molecular weight of 212.33 g/mol. Its IUPAC name is 2-butan-2-yl-3-fluoro-4,5,6,7-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name2-butan-2-yl-3-fluoro-4,5,6,7-tetrahydro-1-benzothiophene
PubChem CID143781055
Molecular FormulaC12H17FS
Molecular Weight212.33 g/mol
Exact Mass212.10
IUPAC Name2-butan-2-yl-3-fluoro-4,5,6,7-tetrahydro-1-benzothiophene
SMILESCCC(C)c1sc2c(c1F)CCCC2
InChIInChI=1S/C12H17FS/c1-3-8(2)12-11(13)9-6-4-5-7-10(9)14-12/h8H,3-7H2,1-2H3
InChIKeyDKYMDPIPAWKPDY-UHFFFAOYSA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethyl-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 155737642
3-methyl-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 123704110
2-(2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)propan-1-amine
CID 142603261
2-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid
CID 84814666
10-butan-2-yl-N-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 55230177
N-methyl-2-[2-(3-methylpentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl]propan-1-amine
CID 142603195
ethane;(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)phosphane
CID 143997008
4-[2-[(2R)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]morpholine
CID 93122778
2-amino-1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
CID 84795152
3-ethenyl-N-(3-methylpent-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 146284458
1,3-dimethyl-4-[(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methyl]-5,6-dihydro-4H-cyclopenta[c]thiophene
CID 155400717
1-[(2R)-butan-2-yl]cyclohexene
CID 13107632

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-3-fluoro-4,5,6,7-tetrahydro-1-benzothiophene?
The IUPAC name of 2-butan-2-yl-3-fluoro-4,5,6,7-tetrahydro-1-benzothiophene (CID 143781055) is 2-butan-2-yl-3-fluoro-4,5,6,7-tetrahydro-1-benzothiophene.
What is the SMILES notation for 2-butan-2-yl-3-fluoro-4,5,6,7-tetrahydro-1-benzothiophene?
The canonical SMILES for 2-butan-2-yl-3-fluoro-4,5,6,7-tetrahydro-1-benzothiophene is CCC(C)c1sc2c(c1F)CCCC2.
What is the InChIKey of 2-butan-2-yl-3-fluoro-4,5,6,7-tetrahydro-1-benzothiophene?
The InChIKey is DKYMDPIPAWKPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FS/c1-3-8(2)12-11(13)9-6-4-5-7-10(9)14-12/h8H,3-7H2,1-2H3.
What are the key properties of 2-butan-2-yl-3-fluoro-4,5,6,7-tetrahydro-1-benzothiophene?
2-butan-2-yl-3-fluoro-4,5,6,7-tetrahydro-1-benzothiophene has a molecular weight of 212.33 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-3-fluoro-4,5,6,7-tetrahydro-1-benzothiophene is sourced from PubChem (CID 143781055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).