3-butan-2-ylthiophene;3-(chloromethyl)thiophene

C13H17ClS2 — CID 70438640

IUPAC3-butan-2-ylthiophene;3-(chloromethyl)thiophene
SMILESCCC(C)c1ccsc1.ClCc1ccsc1
InChIInChI=1S/C8H12S.C5H5ClS/c1-3-7(2)8-4-5-9-6-8;6-3-5-1-2-7-4-5/h4-7H,3H2,1-2H3;1-2,4H,3H2
InChIKeyQALRIIHUGFDWBU-UHFFFAOYSA-N
MW272.87 g/mol
LogP5.75
Rot. Bonds3

About 3-butan-2-ylthiophene;3-(chloromethyl)thiophene

3-butan-2-ylthiophene;3-(chloromethyl)thiophene (PubChem CID 70438640) has the molecular formula C13H17ClS2 and a molecular weight of 272.87 g/mol. Its IUPAC name is 3-butan-2-ylthiophene;3-(chloromethyl)thiophene.

Molecular Properties

Compound Name3-butan-2-ylthiophene;3-(chloromethyl)thiophene
PubChem CID70438640
Molecular FormulaC13H17ClS2
Molecular Weight272.87 g/mol
Exact Mass272.05
IUPAC Name3-butan-2-ylthiophene;3-(chloromethyl)thiophene
SMILESCCC(C)c1ccsc1.ClCc1ccsc1
InChIInChI=1S/C8H12S.C5H5ClS/c1-3-7(2)8-4-5-9-6-8;6-3-5-1-2-7-4-5/h4-7H,3H2,1-2H3;1-2,4H,3H2
InChIKeyQALRIIHUGFDWBU-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.87
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-butan-2-ylthiophene;3-(chloromethyl)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

3-[(4-butan-2-ylphenyl)-chloromethyl]thiophene
CID 63430034
3-hexan-2-ylthiophene
CID 18454785
3-pent-4-yn-2-ylthiophene
CID 83927679
2-methyl-1-thiophen-3-ylbutan-1-ol
CID 65099391
1-chloro-N-(thiophen-3-ylmethyl)propan-2-amine
CID 65025507
3-(2-ethylbutyl)thiophene
CID 89133993
2-methyl-3-(thiophen-3-ylmethyl)pentan-3-amine
CID 62622769
(1R)-1-thiophen-3-ylpropan-1-amine;hydrochloride
CID 171210593
4-thiophen-3-ylpentan-1-amine
CID 83927705
lithium tri(butan-2-yl)-thiophen-3-ylboranuide
CID 135048433
(1S)-1-thiophen-3-ylethanol
CID 11297979
1-thiophen-3-ylethanol
CID 12744375

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylthiophene;3-(chloromethyl)thiophene?
The IUPAC name of 3-butan-2-ylthiophene;3-(chloromethyl)thiophene (CID 70438640) is 3-butan-2-ylthiophene;3-(chloromethyl)thiophene.
What is the SMILES notation for 3-butan-2-ylthiophene;3-(chloromethyl)thiophene?
The canonical SMILES for 3-butan-2-ylthiophene;3-(chloromethyl)thiophene is CCC(C)c1ccsc1.ClCc1ccsc1.
What is the InChIKey of 3-butan-2-ylthiophene;3-(chloromethyl)thiophene?
The InChIKey is QALRIIHUGFDWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S.C5H5ClS/c1-3-7(2)8-4-5-9-6-8;6-3-5-1-2-7-4-5/h4-7H,3H2,1-2H3;1-2,4H,3H2.
What are the key properties of 3-butan-2-ylthiophene;3-(chloromethyl)thiophene?
3-butan-2-ylthiophene;3-(chloromethyl)thiophene has a molecular weight of 272.87 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylthiophene;3-(chloromethyl)thiophene is sourced from PubChem (CID 70438640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).