3-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene

C13H13ClS2 — CID 79205323

IUPAC3-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene
SMILESCSc1ccccc1C(Cl)Cc1ccsc1
InChIInChI=1S/C13H13ClS2/c1-15-13-5-3-2-4-11(13)12(14)8-10-6-7-16-9-10/h2-7,9,12H,8H2,1H3
InChIKeyCWNMUUZUPIJHRZ-UHFFFAOYSA-N
MW268.83 g/mol
LogP4.99
Rot. Bonds4

About 3-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene

3-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene (PubChem CID 79205323) has the molecular formula C13H13ClS2 and a molecular weight of 268.83 g/mol. Its IUPAC name is 3-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene.

Molecular Properties

Compound Name3-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene
PubChem CID79205323
Molecular FormulaC13H13ClS2
Molecular Weight268.83 g/mol
Exact Mass268.01
IUPAC Name3-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene
SMILESCSc1ccccc1C(Cl)Cc1ccsc1
InChIInChI=1S/C13H13ClS2/c1-15-13-5-3-2-4-11(13)12(14)8-10-6-7-16-9-10/h2-7,9,12H,8H2,1H3
InChIKeyCWNMUUZUPIJHRZ-UHFFFAOYSA-N
XLogP4.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.83
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-2-naphthalen-1-ylethyl)thiophene
CID 63520029
2-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene
CID 79206449
1-(2-methylsulfanylphenyl)-3-thiophen-3-ylpropan-1-amine
CID 115857234
2,5-dichloro-3-(1-chloro-2-thiophen-3-ylethyl)thiophene
CID 107965730
3-[2-chloro-2-(3,5-difluorophenyl)ethyl]thiophene
CID 63016253
1-(2-chlorophenyl)-N-methyl-2-thiophen-3-ylethanamine
CID 61078376
3-(1-chloro-2-thiophen-3-ylethyl)-2,4,5-trimethylfuran
CID 65152447
3-[2-bromo-2-(2-chloro-3-fluorophenyl)ethyl]thiophene
CID 81462005
3-[2-chloro-2-(4-iodophenyl)ethyl]thiophene
CID 63518110
2-(2-fluorophenyl)-3-thiophen-3-ylpropan-1-amine
CID 79448882
2-(2-chlorophenyl)-3-thiophen-3-ylpropan-1-ol
CID 79454130
1-(2-fluorophenyl)sulfanyl-3-thiophen-3-ylpropan-2-amine
CID 66051534

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene?
The IUPAC name of 3-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene (CID 79205323) is 3-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene.
What is the SMILES notation for 3-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene?
The canonical SMILES for 3-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene is CSc1ccccc1C(Cl)Cc1ccsc1.
What is the InChIKey of 3-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene?
The InChIKey is CWNMUUZUPIJHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClS2/c1-15-13-5-3-2-4-11(13)12(14)8-10-6-7-16-9-10/h2-7,9,12H,8H2,1H3.
What are the key properties of 3-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene?
3-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene has a molecular weight of 268.83 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene is sourced from PubChem (CID 79205323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).