3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene

C19H27ClS — CID 79214670

IUPAC3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene
SMILESCC(C)(C)C1CCC(Cl)C(CC2CSc3ccccc32)C1
InChIInChI=1S/C19H27ClS/c1-19(2,3)15-8-9-17(20)13(11-15)10-14-12-21-18-7-5-4-6-16(14)18/h4-7,13-15,17H,8-12H2,1-3H3
InChIKeyGKPNDCDNDRTMGG-UHFFFAOYSA-N
MW322.94 g/mol
LogP6.34
Rot. Bonds2

About 3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene

3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79214670) has the molecular formula C19H27ClS and a molecular weight of 322.94 g/mol. Its IUPAC name is 3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene
PubChem CID79214670
Molecular FormulaC19H27ClS
Molecular Weight322.94 g/mol
Exact Mass322.15
IUPAC Name3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene
SMILESCC(C)(C)C1CCC(Cl)C(CC2CSc3ccccc32)C1
InChIInChI=1S/C19H27ClS/c1-19(2,3)15-8-9-17(20)13(11-15)10-14-12-21-18-7-5-4-6-16(14)18/h4-7,13-15,17H,8-12H2,1-3H3
InChIKeyGKPNDCDNDRTMGG-UHFFFAOYSA-N
XLogP6.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.94
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-6-fluoro-3-methyl-2,3-dihydro-1-benzothiophene
CID 142164228
1,3-Di-tert-butyl-5-[chloro(phenylsulfanyl)methyl]benzene
CID 71381764
2-[2-(Chloromethyl)-3-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
CID 79206338
2-[2-(Chloromethyl)-3-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
CID 79206470
3-[2-(Chloromethyl)-3-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
CID 79218194
3-[2-(Chloromethyl)-3-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
CID 79218198
2-[3-Chloro-2-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
CID 79431718
3-[3-Chloro-2-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
CID 79433228
3-[3-Chloro-2-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
CID 79438000
2-[3-Chloro-2-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
CID 79438075
3-[3-Chloro-2-(2-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
CID 79454458
2-[3-Chloro-2-(2-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
CID 79455065

Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene (CID 79214670) is 3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene is CC(C)(C)C1CCC(Cl)C(CC2CSc3ccccc32)C1.
What is the InChIKey of 3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is GKPNDCDNDRTMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClS/c1-19(2,3)15-8-9-17(20)13(11-15)10-14-12-21-18-7-5-4-6-16(14)18/h4-7,13-15,17H,8-12H2,1-3H3.
What are the key properties of 3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene?
3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 322.94 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79214670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).