3-[3-(chloromethyl)-3-ethylpentyl]thiophene

C12H19ClS — CID 66034934

IUPAC3-[3-(chloromethyl)-3-ethylpentyl]thiophene
SMILESCCC(CC)(CCl)CCc1ccsc1
InChIInChI=1S/C12H19ClS/c1-3-12(4-2,10-13)7-5-11-6-8-14-9-11/h6,8-9H,3-5,7,10H2,1-2H3
InChIKeyOLRLZCWYRNMEFN-UHFFFAOYSA-N
MW230.80 g/mol
LogP4.73
Rot. Bonds6

About 3-[3-(chloromethyl)-3-ethylpentyl]thiophene

3-[3-(chloromethyl)-3-ethylpentyl]thiophene (PubChem CID 66034934) has the molecular formula C12H19ClS and a molecular weight of 230.80 g/mol. Its IUPAC name is 3-[3-(chloromethyl)-3-ethylpentyl]thiophene.

Molecular Properties

Compound Name3-[3-(chloromethyl)-3-ethylpentyl]thiophene
PubChem CID66034934
Molecular FormulaC12H19ClS
Molecular Weight230.80 g/mol
Exact Mass230.09
IUPAC Name3-[3-(chloromethyl)-3-ethylpentyl]thiophene
SMILESCCC(CC)(CCl)CCc1ccsc1
InChIInChI=1S/C12H19ClS/c1-3-12(4-2,10-13)7-5-11-6-8-14-9-11/h6,8-9H,3-5,7,10H2,1-2H3
InChIKeyOLRLZCWYRNMEFN-UHFFFAOYSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.80
LogP ≤ 54.73
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-ethyl-2-(2-thiophen-3-ylethyl)propane-1,3-diol
CID 79450472
3-[3,3-bis(chloromethyl)-5-methylhexyl]thiophene
CID 79447206
3-ethyl-1-thiophen-3-ylheptan-3-amine
CID 65020365
3-[4-chloro-3-(chloromethyl)-3-(4-chlorophenyl)butyl]thiophene
CID 79453047
azane;3-propylthiophene
CID 174446539
3-[2-(bromomethyl)-2-ethylbutyl]thiophene
CID 66050912
3,4-dimethyl-1-thiophen-3-ylpentan-3-ol
CID 65146406
3,3-dimethyl-N-propyl-5-thiophen-3-ylpentan-1-amine
CID 81022227
3-heptylthiophene;3-hexylthiophene
CID 159152668
3-(6,6-dimethylheptyl)thiophene
CID 174801737
4-ethyl-1-thiophen-3-ylhexane-3,4-diol
CID 103449392
azane;3-(6,6-dimethylheptyl)thiophene
CID 174801736

Frequently Asked Questions

What is the IUPAC name of 3-[3-(chloromethyl)-3-ethylpentyl]thiophene?
The IUPAC name of 3-[3-(chloromethyl)-3-ethylpentyl]thiophene (CID 66034934) is 3-[3-(chloromethyl)-3-ethylpentyl]thiophene.
What is the SMILES notation for 3-[3-(chloromethyl)-3-ethylpentyl]thiophene?
The canonical SMILES for 3-[3-(chloromethyl)-3-ethylpentyl]thiophene is CCC(CC)(CCl)CCc1ccsc1.
What is the InChIKey of 3-[3-(chloromethyl)-3-ethylpentyl]thiophene?
The InChIKey is OLRLZCWYRNMEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClS/c1-3-12(4-2,10-13)7-5-11-6-8-14-9-11/h6,8-9H,3-5,7,10H2,1-2H3.
What are the key properties of 3-[3-(chloromethyl)-3-ethylpentyl]thiophene?
3-[3-(chloromethyl)-3-ethylpentyl]thiophene has a molecular weight of 230.80 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(chloromethyl)-3-ethylpentyl]thiophene is sourced from PubChem (CID 66034934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).