1-butan-2-yl-1-sulfanylthiophene

C8H14S2 — CID 141013246

IUPAC1-butan-2-yl-1-sulfanylthiophene
SMILESCCC(C)S1(S)C=CC=C1
InChIInChI=1S/C8H14S2/c1-3-8(2)10(9)6-4-5-7-10/h4-9H,3H2,1-2H3
InChIKeyYGTPZDADXIUAHO-UHFFFAOYSA-N
MW174.33 g/mol
LogP3.48
Rot. Bonds2

About 1-butan-2-yl-1-sulfanylthiophene

1-butan-2-yl-1-sulfanylthiophene (PubChem CID 141013246) has the molecular formula C8H14S2 and a molecular weight of 174.33 g/mol. Its IUPAC name is 1-butan-2-yl-1-sulfanylthiophene.

Molecular Properties

Compound Name1-butan-2-yl-1-sulfanylthiophene
PubChem CID141013246
Molecular FormulaC8H14S2
Molecular Weight174.33 g/mol
Exact Mass174.05
IUPAC Name1-butan-2-yl-1-sulfanylthiophene
SMILESCCC(C)S1(S)C=CC=C1
InChIInChI=1S/C8H14S2/c1-3-8(2)10(9)6-4-5-7-10/h4-9H,3H2,1-2H3
InChIKeyYGTPZDADXIUAHO-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-(1-propenylthio)propyl disulfide
CID 5352728
1-Propenyl propyl sulfide
CID 5366861
1-(1-Propenylthio)propyl propyl disulfide
CID 5352790
6-Ethyl-4,5,7-trithia-2,8-decadiene
CID 5352375
(-)-1-(Methylthio)propyl 1-propenyl disulfide
CID 88159528
1-Propenyl 1-(1-propenylthio)propyl disulfide
CID 131752500
Disulfide, methyl 1-(1-propenylthio)propyl
CID 528852
Propyl propenyl sulfide
CID 554181
5-Methyl-4,7-dithia-1,9-decadiene
CID 6428997
1-Methylsulfanyl-1-(prop-1-enyldisulfanyl)propane
CID 5319790
Disulfide, 1-propenyl 1-(1-propenylthio)propyl
CID 526194
1,3-Butadiene, 1-(ethylthio)-
CID 5367926

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-1-sulfanylthiophene?
The IUPAC name of 1-butan-2-yl-1-sulfanylthiophene (CID 141013246) is 1-butan-2-yl-1-sulfanylthiophene.
What is the SMILES notation for 1-butan-2-yl-1-sulfanylthiophene?
The canonical SMILES for 1-butan-2-yl-1-sulfanylthiophene is CCC(C)S1(S)C=CC=C1.
What is the InChIKey of 1-butan-2-yl-1-sulfanylthiophene?
The InChIKey is YGTPZDADXIUAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S2/c1-3-8(2)10(9)6-4-5-7-10/h4-9H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-1-sulfanylthiophene?
1-butan-2-yl-1-sulfanylthiophene has a molecular weight of 174.33 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-1-sulfanylthiophene is sourced from PubChem (CID 141013246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).