2-[3-chloro-3-(5-chlorothiophen-2-yl)propyl]oxane

C12H16Cl2OS — CID 63950981

IUPAC2-[3-chloro-3-(5-chlorothiophen-2-yl)propyl]oxane
SMILESClc1ccc(C(Cl)CCC2CCCCO2)s1
InChIInChI=1S/C12H16Cl2OS/c13-10(11-6-7-12(14)16-11)5-4-9-3-1-2-8-15-9/h6-7,9-10H,1-5,8H2
InChIKeySPCNHJMEUHXANR-UHFFFAOYSA-N
MW279.23 g/mol
LogP5.03
Rot. Bonds4

About 2-[3-chloro-3-(5-chlorothiophen-2-yl)propyl]oxane

2-[3-chloro-3-(5-chlorothiophen-2-yl)propyl]oxane (PubChem CID 63950981) has the molecular formula C12H16Cl2OS and a molecular weight of 279.23 g/mol. Its IUPAC name is 2-[3-chloro-3-(5-chlorothiophen-2-yl)propyl]oxane.

Molecular Properties

Compound Name2-[3-chloro-3-(5-chlorothiophen-2-yl)propyl]oxane
PubChem CID63950981
Molecular FormulaC12H16Cl2OS
Molecular Weight279.23 g/mol
Exact Mass278.03
IUPAC Name2-[3-chloro-3-(5-chlorothiophen-2-yl)propyl]oxane
SMILESClc1ccc(C(Cl)CCC2CCCCO2)s1
InChIInChI=1S/C12H16Cl2OS/c13-10(11-6-7-12(14)16-11)5-4-9-3-1-2-8-15-9/h6-7,9-10H,1-5,8H2
InChIKeySPCNHJMEUHXANR-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.23
LogP ≤ 55.03
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-(5-chlorothiophen-2-yl)-N-[2-(oxan-2-yl)ethyl]ethanamine
CID 103983947
2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane
CID 80534126
2-[3-chloro-3-(3,5-dimethylthiophen-2-yl)propyl]oxane
CID 81157629
2-[3-chloro-3-(2,4-dichlorophenyl)propyl]oxane
CID 63951587
1-(5-bromothiophen-2-yl)-3-(oxan-2-yl)propan-1-amine
CID 63951738
N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(2R)-oxolan-2-yl]propanamide
CID 51938197
2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane
CID 113319573
2-[3-bromo-3-(4-bromo-5-chlorothiophen-2-yl)propyl]oxane
CID 102836770
6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine
CID 63951582
[(5-chlorothiophen-2-yl)-(oxan-2-yl)methyl]hydrazine
CID 105328186
1-(4-chlorophenyl)-4-(oxan-2-yl)butan-2-amine
CID 63951355
2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane
CID 63953389

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-3-(5-chlorothiophen-2-yl)propyl]oxane?
The IUPAC name of 2-[3-chloro-3-(5-chlorothiophen-2-yl)propyl]oxane (CID 63950981) is 2-[3-chloro-3-(5-chlorothiophen-2-yl)propyl]oxane.
What is the SMILES notation for 2-[3-chloro-3-(5-chlorothiophen-2-yl)propyl]oxane?
The canonical SMILES for 2-[3-chloro-3-(5-chlorothiophen-2-yl)propyl]oxane is Clc1ccc(C(Cl)CCC2CCCCO2)s1.
What is the InChIKey of 2-[3-chloro-3-(5-chlorothiophen-2-yl)propyl]oxane?
The InChIKey is SPCNHJMEUHXANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2OS/c13-10(11-6-7-12(14)16-11)5-4-9-3-1-2-8-15-9/h6-7,9-10H,1-5,8H2.
What are the key properties of 2-[3-chloro-3-(5-chlorothiophen-2-yl)propyl]oxane?
2-[3-chloro-3-(5-chlorothiophen-2-yl)propyl]oxane has a molecular weight of 279.23 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-3-(5-chlorothiophen-2-yl)propyl]oxane is sourced from PubChem (CID 63950981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).