6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride

C13H17ClOS — CID 82341869

IUPAC6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride
SMILESCC(C)(C)C1CCc2c(C(=O)Cl)csc2C1
InChIInChI=1S/C13H17ClOS/c1-13(2,3)8-4-5-9-10(12(14)15)7-16-11(9)6-8/h7-8H,4-6H2,1-3H3
InChIKeyJIOMXEXETITAAS-UHFFFAOYSA-N
MW256.80 g/mol
LogP4.28
Rot. Bonds1

About 6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride

6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride (PubChem CID 82341869) has the molecular formula C13H17ClOS and a molecular weight of 256.80 g/mol. Its IUPAC name is 6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride.

Molecular Properties

Compound Name6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride
PubChem CID82341869
Molecular FormulaC13H17ClOS
Molecular Weight256.80 g/mol
Exact Mass256.07
IUPAC Name6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride
SMILESCC(C)(C)C1CCc2c(C(=O)Cl)csc2C1
InChIInChI=1S/C13H17ClOS/c1-13(2,3)8-4-5-9-10(12(14)15)7-16-11(9)6-8/h7-8H,4-6H2,1-3H3
InChIKeyJIOMXEXETITAAS-UHFFFAOYSA-N
XLogP4.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 82025662
(6S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 98294072
(6R)-N-[(3aR,4R,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124715814
(6R)-6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5412450
(1S,2S,3R,4R)-3-[[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 51434071
6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6027827
(6S)-6-tert-butyl-N-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 843958
6-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4595807
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone
CID 40578440
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4746853
2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 616673
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6105524

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride?
The IUPAC name of 6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride (CID 82341869) is 6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride.
What is the SMILES notation for 6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride?
The canonical SMILES for 6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride is CC(C)(C)C1CCc2c(C(=O)Cl)csc2C1.
What is the InChIKey of 6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride?
The InChIKey is JIOMXEXETITAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClOS/c1-13(2,3)8-4-5-9-10(12(14)15)7-16-11(9)6-8/h7-8H,4-6H2,1-3H3.
What are the key properties of 6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride?
6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride has a molecular weight of 256.80 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride is sourced from PubChem (CID 82341869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).