3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride

C15H17Cl3OS2 — CID 159655560

IUPAC3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride
SMILESClC(c1csc2ccccc12)C1CCCCC1.O=S(Cl)Cl
InChIInChI=1S/C15H17ClS.Cl2OS/c16-15(11-6-2-1-3-7-11)13-10-17-14-9-5-4-8-12(13)14;1-4(2)3/h4-5,8-11,15H,1-3,6-7H2;
InChIKeyMSCZAWWMZYDMCI-UHFFFAOYSA-N
MW383.79 g/mol
LogP6.80
Rot. Bonds2

About 3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride

3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride (PubChem CID 159655560) has the molecular formula C15H17Cl3OS2 and a molecular weight of 383.79 g/mol. Its IUPAC name is 3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride.

Molecular Properties

Compound Name3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride
PubChem CID159655560
Molecular FormulaC15H17Cl3OS2
Molecular Weight383.79 g/mol
Exact Mass381.98
IUPAC Name3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride
SMILESClC(c1csc2ccccc12)C1CCCCC1.O=S(Cl)Cl
InChIInChI=1S/C15H17ClS.Cl2OS/c16-15(11-6-2-1-3-7-11)13-10-17-14-9-5-4-8-12(13)14;1-4(2)3/h4-5,8-11,15H,1-3,6-7H2;
InChIKeyMSCZAWWMZYDMCI-UHFFFAOYSA-N
XLogP6.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.79
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[bromo(cyclooctyl)methyl]-1-benzothiophene
CID 65020600
3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene
CID 55200427
(S)-1-benzothiophen-3-yl(cyclohexyl)methanamine;hydrochloride
CID 171224599
(S)-1-benzothiophen-3-yl(cyclopentyl)methanamine
CID 93025479
[1-benzothiophen-3-yl(cyclohexyl)methyl]hydrazine
CID 105282068
1-(1-benzothiophen-3-yl)-1-cyclohexyl-N-methylmethanamine
CID 43485797
3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene
CID 63432704
4-[1-benzothiophen-3-yl(chloro)methyl]-2-methyloxolane
CID 114826848
3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene
CID 63432700
3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
4-[[1-benzothiophen-3-yl(cyclohexyl)methyl]amino]benzoic acid
CID 66777972
1-(1-benzothiophen-3-yl)-2-cyclohexyl-N-methylethanamine
CID 43485761

Frequently Asked Questions

What is the IUPAC name of 3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride?
The IUPAC name of 3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride (CID 159655560) is 3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride.
What is the SMILES notation for 3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride?
The canonical SMILES for 3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride is ClC(c1csc2ccccc12)C1CCCCC1.O=S(Cl)Cl.
What is the InChIKey of 3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride?
The InChIKey is MSCZAWWMZYDMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClS.Cl2OS/c16-15(11-6-2-1-3-7-11)13-10-17-14-9-5-4-8-12(13)14;1-4(2)3/h4-5,8-11,15H,1-3,6-7H2;.
What are the key properties of 3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride?
3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride has a molecular weight of 383.79 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride is sourced from PubChem (CID 159655560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).