2-[3-(chloromethyl)-3-methylhexyl]thiophene

C12H19ClS — CID 66034465

IUPAC2-[3-(chloromethyl)-3-methylhexyl]thiophene
SMILESCCCC(C)(CCl)CCc1cccs1
InChIInChI=1S/C12H19ClS/c1-3-7-12(2,10-13)8-6-11-5-4-9-14-11/h4-5,9H,3,6-8,10H2,1-2H3
InChIKeyGETZIHDKHSCQFN-UHFFFAOYSA-N
MW230.80 g/mol
LogP4.73
Rot. Bonds6

About 2-[3-(chloromethyl)-3-methylhexyl]thiophene

2-[3-(chloromethyl)-3-methylhexyl]thiophene (PubChem CID 66034465) has the molecular formula C12H19ClS and a molecular weight of 230.80 g/mol. Its IUPAC name is 2-[3-(chloromethyl)-3-methylhexyl]thiophene.

Molecular Properties

Compound Name2-[3-(chloromethyl)-3-methylhexyl]thiophene
PubChem CID66034465
Molecular FormulaC12H19ClS
Molecular Weight230.80 g/mol
Exact Mass230.09
IUPAC Name2-[3-(chloromethyl)-3-methylhexyl]thiophene
SMILESCCCC(C)(CCl)CCc1cccs1
InChIInChI=1S/C12H19ClS/c1-3-7-12(2,10-13)8-6-11-5-4-9-14-11/h4-5,9H,3,6-8,10H2,1-2H3
InChIKeyGETZIHDKHSCQFN-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'}

Analyze 2-[3-(chloromethyl)-3-methylhexyl]thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(chloromethyl)-2-methylpentyl]thiophene
CID 66035583
2-methyl-N-(2-methylpropyl)-2-(2-thiophen-2-ylethyl)pentan-1-amine
CID 55237684
4-(2-thiophen-2-ylethyl)heptan-4-ol
CID 114865888
2-(3,3-dimethylheptyl)thiophene
CID 57210788
2-methyl-N-propan-2-yl-2-(thiophen-2-ylmethyl)pentan-1-amine
CID 62725024
2-[4-chloro-3-(chloromethyl)-3-(4-methylphenyl)butyl]thiophene
CID 79446968
2-methyl-N,N'-di(propan-2-yl)-2-propyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 63492986
2-[2,2-bis(chloromethyl)-3-methylbutyl]thiophene
CID 79447784
N-ethyl-2,2-dimethyl-4-thiophen-2-ylbutan-1-amine
CID 63774462
N,N',2-trimethyl-2-propyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 55051533
[4-(chloromethyl)-4-methylheptyl]benzene
CID 66036487
ethane;2-pentylthiophene
CID 143883800

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)-3-methylhexyl]thiophene?
The IUPAC name of 2-[3-(chloromethyl)-3-methylhexyl]thiophene (CID 66034465) is 2-[3-(chloromethyl)-3-methylhexyl]thiophene.
What is the SMILES notation for 2-[3-(chloromethyl)-3-methylhexyl]thiophene?
The canonical SMILES for 2-[3-(chloromethyl)-3-methylhexyl]thiophene is CCCC(C)(CCl)CCc1cccs1.
What is the InChIKey of 2-[3-(chloromethyl)-3-methylhexyl]thiophene?
The InChIKey is GETZIHDKHSCQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClS/c1-3-7-12(2,10-13)8-6-11-5-4-9-14-11/h4-5,9H,3,6-8,10H2,1-2H3.
What are the key properties of 2-[3-(chloromethyl)-3-methylhexyl]thiophene?
2-[3-(chloromethyl)-3-methylhexyl]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 2-[3-(chloromethyl)-3-methylhexyl]thiophene is sourced from PubChem (CID 66034465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).