2-[2-(chloromethyl)butyl]thiophene

C9H13ClS — CID 66035000

IUPAC2-[2-(chloromethyl)butyl]thiophene
SMILESCCC(CCl)Cc1cccs1
InChIInChI=1S/C9H13ClS/c1-2-8(7-10)6-9-4-3-5-11-9/h3-5,8H,2,6-7H2,1H3
InChIKeyUBOWNHDKVPBDRR-UHFFFAOYSA-N
MW188.72 g/mol
LogP3.56
Rot. Bonds4

About 2-[2-(chloromethyl)butyl]thiophene

2-[2-(chloromethyl)butyl]thiophene (PubChem CID 66035000) has the molecular formula C9H13ClS and a molecular weight of 188.72 g/mol. Its IUPAC name is 2-[2-(chloromethyl)butyl]thiophene.

Molecular Properties

Compound Name2-[2-(chloromethyl)butyl]thiophene
PubChem CID66035000
Molecular FormulaC9H13ClS
Molecular Weight188.72 g/mol
Exact Mass188.04
IUPAC Name2-[2-(chloromethyl)butyl]thiophene
SMILESCCC(CCl)Cc1cccs1
InChIInChI=1S/C9H13ClS/c1-2-8(7-10)6-9-4-3-5-11-9/h3-5,8H,2,6-7H2,1H3
InChIKeyUBOWNHDKVPBDRR-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.72
LogP ≤ 53.56
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

1-chloro-3-thiophen-2-ylpropan-2-ol
CID 82254078
2-(2-chloro-3-ethylpentyl)thiophene
CID 63520573
2-(2-butyloctyl)thiophene
CID 66609412
3-methyl-1-thiophen-2-ylpentan-2-amine
CID 61079599
2-(2-bromo-3-methylpentyl)thiophene
CID 63017436
2-[3-(bromomethyl)pentyl]thiophene
CID 66043053
2-ethyl-4-thiophen-2-ylbutan-1-amine
CID 63774088
2-(2-chloro-3-ethylheptyl)thiophene
CID 63519016
N-ethyl-3-(thiophen-2-ylmethyl)pentan-2-amine
CID 61000963
2-(sulfanylmethyl)-3-thiophen-2-ylpropan-1-ol
CID 117246313
3-methoxy-1-thiophen-2-ylpentan-2-amine
CID 116715036
2-[(2-chlorophenyl)methyl]-N-ethyl-3-thiophen-2-ylpropan-1-amine
CID 62515283

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)butyl]thiophene?
The IUPAC name of 2-[2-(chloromethyl)butyl]thiophene (CID 66035000) is 2-[2-(chloromethyl)butyl]thiophene.
What is the SMILES notation for 2-[2-(chloromethyl)butyl]thiophene?
The canonical SMILES for 2-[2-(chloromethyl)butyl]thiophene is CCC(CCl)Cc1cccs1.
What is the InChIKey of 2-[2-(chloromethyl)butyl]thiophene?
The InChIKey is UBOWNHDKVPBDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClS/c1-2-8(7-10)6-9-4-3-5-11-9/h3-5,8H,2,6-7H2,1H3.
What are the key properties of 2-[2-(chloromethyl)butyl]thiophene?
2-[2-(chloromethyl)butyl]thiophene has a molecular weight of 188.72 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)butyl]thiophene is sourced from PubChem (CID 66035000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).