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

C13H13ClS2 — CID 79206449

IUPAC2-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene
SMILESCSc1ccccc1C(Cl)Cc1cccs1
InChIInChI=1S/C13H13ClS2/c1-15-13-7-3-2-6-11(13)12(14)9-10-5-4-8-16-10/h2-8,12H,9H2,1H3
InChIKeyJDTJXFSPBHBQFH-UHFFFAOYSA-N
MW268.83 g/mol
LogP4.99
Rot. Bonds4

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

2-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene (PubChem CID 79206449) has the molecular formula C13H13ClS2 and a molecular weight of 268.83 g/mol. Its IUPAC name is 2-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene.

Molecular Properties

Compound Name2-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene
PubChem CID79206449
Molecular FormulaC13H13ClS2
Molecular Weight268.83 g/mol
Exact Mass268.01
IUPAC Name2-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene
SMILESCSc1ccccc1C(Cl)Cc1cccs1
InChIInChI=1S/C13H13ClS2/c1-15-13-7-3-2-6-11(13)12(14)9-10-5-4-8-16-10/h2-8,12H,9H2,1H3
InChIKeyJDTJXFSPBHBQFH-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

1-(2-methylsulfanylphenyl)-2-thiophen-2-ylethanamine
CID 79217934
3-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene
CID 79205323
2-[2-chloro-2-(2,3,4,5,6-pentafluorophenyl)ethyl]thiophene
CID 55149357
2-[2-chloro-2-(2-chloro-4-fluorophenyl)ethyl]thiophene
CID 63519031
2-[2-chloro-2-(2,5-dichlorophenyl)ethyl]thiophene
CID 63520249
2-[2-chloro-2-(2,5-dibromophenyl)ethyl]thiophene
CID 114375554
3-chloro-2-(1-chloro-2-thiophen-2-ylethyl)-4-methylthiophene
CID 103405682
2-(2-chloro-3-ethylpentyl)thiophene
CID 63520573
1-(2-fluorophenyl)-2-thiophen-2-ylethanol
CID 62501519
1-(3-chloro-2-fluorophenyl)-2-thiophen-2-ylethanol
CID 64713103
N-(2-methylsulfanylphenyl)-N'-[(2R)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 51895040
1-(2-chloro-3-fluorophenyl)-N-ethyl-2-thiophen-2-ylethanamine
CID 81453728

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene?
The IUPAC name of 2-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene (CID 79206449) is 2-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene.
What is the SMILES notation for 2-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene?
The canonical SMILES for 2-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene is CSc1ccccc1C(Cl)Cc1cccs1.
What is the InChIKey of 2-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene?
The InChIKey is JDTJXFSPBHBQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClS2/c1-15-13-7-3-2-6-11(13)12(14)9-10-5-4-8-16-10/h2-8,12H,9H2,1H3.
What are the key properties of 2-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene?
2-[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 2-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene is sourced from PubChem (CID 79206449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).