2-[(4-butylcyclohexyl)-chloromethyl]-5-ethylthiophene

C17H27ClS — CID 63430681

IUPAC2-[(4-butylcyclohexyl)-chloromethyl]-5-ethylthiophene
SMILESCCCCC1CCC(C(Cl)c2ccc(CC)s2)CC1
InChIInChI=1S/C17H27ClS/c1-3-5-6-13-7-9-14(10-8-13)17(18)16-12-11-15(4-2)19-16/h11-14,17H,3-10H2,1-2H3
InChIKeyYXNTYGSISJGROO-UHFFFAOYSA-N
MW298.92 g/mol
LogP6.59
Rot. Bonds6

About 2-[(4-butylcyclohexyl)-chloromethyl]-5-ethylthiophene

2-[(4-butylcyclohexyl)-chloromethyl]-5-ethylthiophene (PubChem CID 63430681) has the molecular formula C17H27ClS and a molecular weight of 298.92 g/mol. Its IUPAC name is 2-[(4-butylcyclohexyl)-chloromethyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[(4-butylcyclohexyl)-chloromethyl]-5-ethylthiophene
PubChem CID63430681
Molecular FormulaC17H27ClS
Molecular Weight298.92 g/mol
Exact Mass298.15
IUPAC Name2-[(4-butylcyclohexyl)-chloromethyl]-5-ethylthiophene
SMILESCCCCC1CCC(C(Cl)c2ccc(CC)s2)CC1
InChIInChI=1S/C17H27ClS/c1-3-5-6-13-7-9-14(10-8-13)17(18)16-12-11-15(4-2)19-16/h11-14,17H,3-10H2,1-2H3
InChIKeyYXNTYGSISJGROO-UHFFFAOYSA-N
XLogP6.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.92
LogP ≤ 56.59
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-[bromo-(4-butylcyclohexyl)methyl]-5-ethylthiophene
CID 63439010
2-[chloro(cyclobutyl)methyl]-5-ethylthiophene
CID 61082733
3-bromo-5-[(4-butylcyclohexyl)-chloromethyl]-2-methylthiophene
CID 102835490
2-(1-chloro-2-cyclohexylethyl)-5-ethylthiophene
CID 63431273
1-(4-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanamine
CID 115841569
2-[chloro-(5-ethylthiophen-2-yl)methyl]oxolane
CID 61082899
3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene
CID 63432704
1-(5-bromothiophen-2-yl)-1-(4-butylcyclohexyl)-N-methylmethanamine
CID 55196072
N-[(5-bromothiophen-2-yl)-(4-butylcyclohexyl)methyl]ethanamine
CID 63501873
2-(5-ethylthiophen-2-yl)-N-methyl-1-(4-propylcyclohexyl)ethanamine
CID 65425118
2-(1-chloro-2,2-dimethylpropyl)-5-ethylthiophene
CID 63430858
4-bromo-2-[(4-butylcyclohexyl)-chloromethyl]-1-methoxybenzene
CID 63427364

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylcyclohexyl)-chloromethyl]-5-ethylthiophene?
The IUPAC name of 2-[(4-butylcyclohexyl)-chloromethyl]-5-ethylthiophene (CID 63430681) is 2-[(4-butylcyclohexyl)-chloromethyl]-5-ethylthiophene.
What is the SMILES notation for 2-[(4-butylcyclohexyl)-chloromethyl]-5-ethylthiophene?
The canonical SMILES for 2-[(4-butylcyclohexyl)-chloromethyl]-5-ethylthiophene is CCCCC1CCC(C(Cl)c2ccc(CC)s2)CC1.
What is the InChIKey of 2-[(4-butylcyclohexyl)-chloromethyl]-5-ethylthiophene?
The InChIKey is YXNTYGSISJGROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClS/c1-3-5-6-13-7-9-14(10-8-13)17(18)16-12-11-15(4-2)19-16/h11-14,17H,3-10H2,1-2H3.
What are the key properties of 2-[(4-butylcyclohexyl)-chloromethyl]-5-ethylthiophene?
2-[(4-butylcyclohexyl)-chloromethyl]-5-ethylthiophene has a molecular weight of 298.92 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylcyclohexyl)-chloromethyl]-5-ethylthiophene is sourced from PubChem (CID 63430681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).