5,5-dimethyl-4-propyl-2H-thiophene 1-oxide

C9H16OS — CID 57250415

IUPAC5,5-dimethyl-4-propyl-2H-thiophene 1-oxide
SMILESCCCC1=CCS(=O)C1(C)C
InChIInChI=1S/C9H16OS/c1-4-5-8-6-7-11(10)9(8,2)3/h6H,4-5,7H2,1-3H3
InChIKeyHAYCGIVBZXEDHB-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.25
Rot. Bonds2

About 5,5-dimethyl-4-propyl-2H-thiophene 1-oxide

5,5-dimethyl-4-propyl-2H-thiophene 1-oxide (PubChem CID 57250415) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 5,5-dimethyl-4-propyl-2H-thiophene 1-oxide.

Molecular Properties

Compound Name5,5-dimethyl-4-propyl-2H-thiophene 1-oxide
PubChem CID57250415
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name5,5-dimethyl-4-propyl-2H-thiophene 1-oxide
SMILESCCCC1=CCS(=O)C1(C)C
InChIInChI=1S/C9H16OS/c1-4-5-8-6-7-11(10)9(8,2)3/h6H,4-5,7H2,1-3H3
InChIKeyHAYCGIVBZXEDHB-UHFFFAOYSA-N
XLogP2.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Thiophene, 2,5-dihydro-3-(4-methyl-3-penten-1-yl)-, 1,1-dioxide
CID 74963
(E)-2-(3,7-Dimethyl-2,6-octadienyl)-2,5-dihydro-3-methyl-thiophene 1,1-Dioxide
CID 10061907
3-(4,8-Dimethylnona-3,7-dien-1-yl)-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 71337813
1,1-Dioxide-2,5-dihydro-3-methyl-2-(3-methyl-2-butenyl)thiophene
CID 14565890
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2,5-dihydrothiophene 1,1-dioxide
CID 101151657
4,5-Dipropyl-2,3-dihydrothiophene 1-oxide
CID 129751983
(1S,2S)-4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-thiopyran 1-oxide
CID 134994578
2,4-Dibutyl-2,5-dihydro-thiophene
CID 91750810
(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-2,5-dihydrothiophene 1,1-dioxide
CID 638498
5-(3,7-Dimethylocta-2,6-dienyl)-4-methyl-2,3-dihydrothiophene 1,1-dioxide
CID 6420995
3-(4-Methylpent-3-enyl)-2,5-dihydrothiophene 1-oxide
CID 10749998
(2R)-4,5-dimethyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-thiopyran 1-oxide
CID 15318730

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-propyl-2H-thiophene 1-oxide?
The IUPAC name of 5,5-dimethyl-4-propyl-2H-thiophene 1-oxide (CID 57250415) is 5,5-dimethyl-4-propyl-2H-thiophene 1-oxide.
What is the SMILES notation for 5,5-dimethyl-4-propyl-2H-thiophene 1-oxide?
The canonical SMILES for 5,5-dimethyl-4-propyl-2H-thiophene 1-oxide is CCCC1=CCS(=O)C1(C)C.
What is the InChIKey of 5,5-dimethyl-4-propyl-2H-thiophene 1-oxide?
The InChIKey is HAYCGIVBZXEDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-4-5-8-6-7-11(10)9(8,2)3/h6H,4-5,7H2,1-3H3.
What are the key properties of 5,5-dimethyl-4-propyl-2H-thiophene 1-oxide?
5,5-dimethyl-4-propyl-2H-thiophene 1-oxide has a molecular weight of 172.29 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-propyl-2H-thiophene 1-oxide is sourced from PubChem (CID 57250415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).