3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene

C19H25ClS — CID 63432704

IUPAC3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene
SMILESCCCCC1CCC(C(Cl)c2csc3ccccc23)CC1
InChIInChI=1S/C19H25ClS/c1-2-3-6-14-9-11-15(12-10-14)19(20)17-13-21-18-8-5-4-7-16(17)18/h4-5,7-8,13-15,19H,2-3,6,9-12H2,1H3
InChIKeyBKQTVJRTFAIPNH-UHFFFAOYSA-N
MW320.93 g/mol
LogP7.18
Rot. Bonds5

About 3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene

3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene (PubChem CID 63432704) has the molecular formula C19H25ClS and a molecular weight of 320.93 g/mol. Its IUPAC name is 3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene
PubChem CID63432704
Molecular FormulaC19H25ClS
Molecular Weight320.93 g/mol
Exact Mass320.14
IUPAC Name3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene
SMILESCCCCC1CCC(C(Cl)c2csc3ccccc23)CC1
InChIInChI=1S/C19H25ClS/c1-2-3-6-14-9-11-15(12-10-14)19(20)17-13-21-18-8-5-4-7-16(17)18/h4-5,7-8,13-15,19H,2-3,6,9-12H2,1H3
InChIKeyBKQTVJRTFAIPNH-UHFFFAOYSA-N
XLogP7.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.93
LogP ≤ 57.18
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

[(4-butylcyclohexyl)-chloromethyl]benzene
CID 63429103
3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene
CID 63432700
3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride
CID 159655560
4-[1-benzothiophen-3-yl(chloro)methyl]-2-methyloxolane
CID 114826848
2-(1-benzothiophen-3-yl)-1-(4-propylcyclohexyl)ethanamine
CID 65423179
3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene
CID 55200427
[2-(4-butylcyclohexyl)-2-chloroethyl]benzene
CID 63544761
4-bromo-2-[(4-butylcyclohexyl)-chloromethyl]-1-methoxybenzene
CID 63427364
(S)-1-benzothiophen-3-yl(cyclopropyl)methanamine;hydrochloride
CID 171224597
3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
1-(1-benzothiophen-3-yl)-N-(cyclopropylmethyl)-N-propylethane-1,2-diamine
CID 62698501
3-(1-benzothiophen-3-yl)-3-cyclopropylpropan-1-amine
CID 91516670

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene?
The IUPAC name of 3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene (CID 63432704) is 3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene.
What is the SMILES notation for 3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene?
The canonical SMILES for 3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene is CCCCC1CCC(C(Cl)c2csc3ccccc23)CC1.
What is the InChIKey of 3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene?
The InChIKey is BKQTVJRTFAIPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClS/c1-2-3-6-14-9-11-15(12-10-14)19(20)17-13-21-18-8-5-4-7-16(17)18/h4-5,7-8,13-15,19H,2-3,6,9-12H2,1H3.
What are the key properties of 3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene?
3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene has a molecular weight of 320.93 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene is sourced from PubChem (CID 63432704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).