4,5-dibutyl-2-(furan-2-yl)furan-3-thiol

C16H22O2S — CID 168860796

IUPAC4,5-dibutyl-2-(furan-2-yl)furan-3-thiol
SMILESCCCCc1oc(-c2ccco2)c(S)c1CCCC
InChIInChI=1S/C16H22O2S/c1-3-5-8-12-13(9-6-4-2)18-15(16(12)19)14-10-7-11-17-14/h7,10-11,19H,3-6,8-9H2,1-2H3
InChIKeyCSMBBAFJXAOVJU-UHFFFAOYSA-N
MW278.42 g/mol
LogP5.51
Rot. Bonds7

About 4,5-dibutyl-2-(furan-2-yl)furan-3-thiol

4,5-dibutyl-2-(furan-2-yl)furan-3-thiol (PubChem CID 168860796) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 4,5-dibutyl-2-(furan-2-yl)furan-3-thiol.

Molecular Properties

Compound Name4,5-dibutyl-2-(furan-2-yl)furan-3-thiol
PubChem CID168860796
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name4,5-dibutyl-2-(furan-2-yl)furan-3-thiol
SMILESCCCCc1oc(-c2ccco2)c(S)c1CCCC
InChIInChI=1S/C16H22O2S/c1-3-5-8-12-13(9-6-4-2)18-15(16(12)19)14-10-7-11-17-14/h7,10-11,19H,3-6,8-9H2,1-2H3
InChIKeyCSMBBAFJXAOVJU-UHFFFAOYSA-N
XLogP5.51
TPSA26.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.42
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butyl-2-methylphenyl)furan
CID 168524679
5-[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-2-[5-[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-3-hexylfuran-2-yl]-3-hexylfuran
CID 102128857
2,5-bis[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-3-hexylfuran;2,5-bis[5-(furan-2-yl)furan-2-yl]-3-octylfuran
CID 158695408
2,5-bis[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-3-octylfuran
CID 90250758
2-(4,5-dibutylcyclopenta-1,4-dien-1-yl)furan
CID 11184143
2-butyl-5-(furan-2-yl)-1,3-benzoxazole
CID 168526990
ethane;2-(furan-2-yl)furan
CID 161366084
N-[[3-(furan-2-yl)furan-2-yl]methyl]ethanamine
CID 106887249
2-(4-butyl-2-nitrophenyl)furan
CID 168524592
3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62138559
(2-butyl-1-benzofuran-3-yl)methanamine
CID 43492779
2-non-4-ynylfuran
CID 102274443

Frequently Asked Questions

What is the IUPAC name of 4,5-dibutyl-2-(furan-2-yl)furan-3-thiol?
The IUPAC name of 4,5-dibutyl-2-(furan-2-yl)furan-3-thiol (CID 168860796) is 4,5-dibutyl-2-(furan-2-yl)furan-3-thiol.
What is the SMILES notation for 4,5-dibutyl-2-(furan-2-yl)furan-3-thiol?
The canonical SMILES for 4,5-dibutyl-2-(furan-2-yl)furan-3-thiol is CCCCc1oc(-c2ccco2)c(S)c1CCCC.
What is the InChIKey of 4,5-dibutyl-2-(furan-2-yl)furan-3-thiol?
The InChIKey is CSMBBAFJXAOVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-3-5-8-12-13(9-6-4-2)18-15(16(12)19)14-10-7-11-17-14/h7,10-11,19H,3-6,8-9H2,1-2H3.
What are the key properties of 4,5-dibutyl-2-(furan-2-yl)furan-3-thiol?
4,5-dibutyl-2-(furan-2-yl)furan-3-thiol has a molecular weight of 278.42 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibutyl-2-(furan-2-yl)furan-3-thiol is sourced from PubChem (CID 168860796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).