2-(butoxymethyl)-2,3-dihydrothiophene

C9H16OS — CID 90694438

IUPAC2-(butoxymethyl)-2,3-dihydrothiophene
SMILESCCCCOCC1CC=CS1
InChIInChI=1S/C9H16OS/c1-2-3-6-10-8-9-5-4-7-11-9/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyOMSDVTLCMGDOBK-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.82
Rot. Bonds5

About 2-(butoxymethyl)-2,3-dihydrothiophene

2-(butoxymethyl)-2,3-dihydrothiophene (PubChem CID 90694438) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-(butoxymethyl)-2,3-dihydrothiophene.

Molecular Properties

Compound Name2-(butoxymethyl)-2,3-dihydrothiophene
PubChem CID90694438
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2-(butoxymethyl)-2,3-dihydrothiophene
SMILESCCCCOCC1CC=CS1
InChIInChI=1S/C9H16OS/c1-2-3-6-10-8-9-5-4-7-11-9/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyOMSDVTLCMGDOBK-UHFFFAOYSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Butylsulfanyl-5-methoxypent-1-ene
CID 15262048
2-(3-Butenyl)-2-methyl-1,3-oxathiolane
CID 15938034
Bis(3-thia-4-nonenyl) ether
CID 85611346
2-methoxy-3,4-dihydro-2H-thiopyran
CID 18690613
2-ethoxy-3,4-dihydro-2H-thiopyran
CID 18690614
3,4-dihydro-2H-thiopyran;2-methoxy-3,4-dihydro-2H-thiopyran
CID 19352752
2-(Methoxymethyl)-2,3-dihydrothiophene
CID 54203975
2-(2-Ethoxyethyl)-2,3-dihydrothiophene
CID 67866147
2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxymethyl]-2,3-dihydrothiophene
CID 69235067
2-(3,4-dihydro-2H-thiopyran-2-yloxy)-3,4-dihydro-2H-thiopyran
CID 69816238
2-(2-Methoxyethyl)-2,3-dihydrothiophene
CID 70265463
2-(2-Propoxyethyl)-2,3-dihydrothiophene
CID 70647710

Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)-2,3-dihydrothiophene?
The IUPAC name of 2-(butoxymethyl)-2,3-dihydrothiophene (CID 90694438) is 2-(butoxymethyl)-2,3-dihydrothiophene.
What is the SMILES notation for 2-(butoxymethyl)-2,3-dihydrothiophene?
The canonical SMILES for 2-(butoxymethyl)-2,3-dihydrothiophene is CCCCOCC1CC=CS1.
What is the InChIKey of 2-(butoxymethyl)-2,3-dihydrothiophene?
The InChIKey is OMSDVTLCMGDOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-2-3-6-10-8-9-5-4-7-11-9/h4,7,9H,2-3,5-6,8H2,1H3.
What are the key properties of 2-(butoxymethyl)-2,3-dihydrothiophene?
2-(butoxymethyl)-2,3-dihydrothiophene has a molecular weight of 172.29 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-2,3-dihydrothiophene is sourced from PubChem (CID 90694438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).