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

C14H21ClOS — CID 81157629

IUPAC2-[3-chloro-3-(3,5-dimethylthiophen-2-yl)propyl]oxane
SMILESCc1cc(C)c(C(Cl)CCC2CCCCO2)s1
InChIInChI=1S/C14H21ClOS/c1-10-9-11(2)17-14(10)13(15)7-6-12-5-3-4-8-16-12/h9,12-13H,3-8H2,1-2H3
InChIKeyUCKFOMCCAYPVNS-UHFFFAOYSA-N
MW272.84 g/mol
LogP4.99
Rot. Bonds4

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

2-[3-chloro-3-(3,5-dimethylthiophen-2-yl)propyl]oxane (PubChem CID 81157629) has the molecular formula C14H21ClOS and a molecular weight of 272.84 g/mol. Its IUPAC name is 2-[3-chloro-3-(3,5-dimethylthiophen-2-yl)propyl]oxane.

Molecular Properties

Compound Name2-[3-chloro-3-(3,5-dimethylthiophen-2-yl)propyl]oxane
PubChem CID81157629
Molecular FormulaC14H21ClOS
Molecular Weight272.84 g/mol
Exact Mass272.10
IUPAC Name2-[3-chloro-3-(3,5-dimethylthiophen-2-yl)propyl]oxane
SMILESCc1cc(C)c(C(Cl)CCC2CCCCO2)s1
InChIInChI=1S/C14H21ClOS/c1-10-9-11(2)17-14(10)13(15)7-6-12-5-3-4-8-16-12/h9,12-13H,3-8H2,1-2H3
InChIKeyUCKFOMCCAYPVNS-UHFFFAOYSA-N
XLogP4.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.84
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

2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane
CID 113319573
1-(2,5-dimethylthiophen-3-yl)-3-(oxan-2-yl)propan-1-amine
CID 63953738
2-[3-chloro-3-(4-methoxy-3,5-dimethylphenyl)propyl]oxane
CID 83067757
2-[3-chloro-3-(2,4-difluoro-5-methylphenyl)propyl]oxane
CID 79730448
2-[3-chloro-3-(5-chlorothiophen-2-yl)propyl]oxane
CID 63950981
1-(3-bromo-5-methylthiophen-2-yl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine
CID 65278411
1-(2,5-dimethylthiophen-3-yl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65156219
3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine
CID 104990469
1-(5-bromo-4-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-amine
CID 79991199
2-[3-chloro-3-(2,4-dichlorophenyl)propyl]oxane
CID 63951587
2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane
CID 80534126
3-(oxan-2-yl)-1-(2,3,5,6-tetramethylphenyl)propan-1-amine
CID 63952126

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-3-(3,5-dimethylthiophen-2-yl)propyl]oxane?
The IUPAC name of 2-[3-chloro-3-(3,5-dimethylthiophen-2-yl)propyl]oxane (CID 81157629) is 2-[3-chloro-3-(3,5-dimethylthiophen-2-yl)propyl]oxane.
What is the SMILES notation for 2-[3-chloro-3-(3,5-dimethylthiophen-2-yl)propyl]oxane?
The canonical SMILES for 2-[3-chloro-3-(3,5-dimethylthiophen-2-yl)propyl]oxane is Cc1cc(C)c(C(Cl)CCC2CCCCO2)s1.
What is the InChIKey of 2-[3-chloro-3-(3,5-dimethylthiophen-2-yl)propyl]oxane?
The InChIKey is UCKFOMCCAYPVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClOS/c1-10-9-11(2)17-14(10)13(15)7-6-12-5-3-4-8-16-12/h9,12-13H,3-8H2,1-2H3.
What are the key properties of 2-[3-chloro-3-(3,5-dimethylthiophen-2-yl)propyl]oxane?
2-[3-chloro-3-(3,5-dimethylthiophen-2-yl)propyl]oxane has a molecular weight of 272.84 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-[3-chloro-3-(3,5-dimethylthiophen-2-yl)propyl]oxane is sourced from PubChem (CID 81157629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).