2-butan-2-yl-3-butyl-2,3-dihydrothiophene

C12H22S — CID 167025926

IUPAC2-butan-2-yl-3-butyl-2,3-dihydrothiophene
SMILESCCCCC1C=CSC1C(C)CC
InChIInChI=1S/C12H22S/c1-4-6-7-11-8-9-13-12(11)10(3)5-2/h8-12H,4-7H2,1-3H3
InChIKeyVLZNDIJXPZBLKH-UHFFFAOYSA-N
MW198.38 g/mol
LogP4.47
Rot. Bonds5

About 2-butan-2-yl-3-butyl-2,3-dihydrothiophene

2-butan-2-yl-3-butyl-2,3-dihydrothiophene (PubChem CID 167025926) has the molecular formula C12H22S and a molecular weight of 198.38 g/mol. Its IUPAC name is 2-butan-2-yl-3-butyl-2,3-dihydrothiophene.

Molecular Properties

Compound Name2-butan-2-yl-3-butyl-2,3-dihydrothiophene
PubChem CID167025926
Molecular FormulaC12H22S
Molecular Weight198.38 g/mol
Exact Mass198.14
IUPAC Name2-butan-2-yl-3-butyl-2,3-dihydrothiophene
SMILESCCCCC1C=CSC1C(C)CC
InChIInChI=1S/C12H22S/c1-4-6-7-11-8-9-13-12(11)10(3)5-2/h8-12H,4-7H2,1-3H3
InChIKeyVLZNDIJXPZBLKH-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.38
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 57702333
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CID 10910550
(4S,5S)-4-methyl-5-methylsulfanylnon-1-ene
CID 135060143
3-Ethenyloctane-1-thiol
CID 12400865
2,4,6-Trimethyloct-7-ene-1-thiol
CID 20298660
1-Hex-5-enylsulfanyl-6-methylheptane
CID 23466487
9-(2-Methylpropylsulfanyl)non-1-ene
CID 23466633
3-Ethyl-2-propyl-2,3-dihydrothiophene
CID 53699979
3-Ethyl-2-propyl-2,3-dihydrothiophene 1-oxide
CID 53933044
4-Ethyl-2-prop-2-enylthiane
CID 54118197
2-Prop-2-enyl-4-propylthiane
CID 54285710

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-3-butyl-2,3-dihydrothiophene?
The IUPAC name of 2-butan-2-yl-3-butyl-2,3-dihydrothiophene (CID 167025926) is 2-butan-2-yl-3-butyl-2,3-dihydrothiophene.
What is the SMILES notation for 2-butan-2-yl-3-butyl-2,3-dihydrothiophene?
The canonical SMILES for 2-butan-2-yl-3-butyl-2,3-dihydrothiophene is CCCCC1C=CSC1C(C)CC.
What is the InChIKey of 2-butan-2-yl-3-butyl-2,3-dihydrothiophene?
The InChIKey is VLZNDIJXPZBLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-4-6-7-11-8-9-13-12(11)10(3)5-2/h8-12H,4-7H2,1-3H3.
What are the key properties of 2-butan-2-yl-3-butyl-2,3-dihydrothiophene?
2-butan-2-yl-3-butyl-2,3-dihydrothiophene has a molecular weight of 198.38 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-3-butyl-2,3-dihydrothiophene is sourced from PubChem (CID 167025926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).