2-butylsulfanyl-3-methylfuran

C9H14OS — CID 15370458

IUPAC2-butylsulfanyl-3-methylfuran
SMILESCCCCSc1occc1C
InChIInChI=1S/C9H14OS/c1-3-4-7-11-9-8(2)5-6-10-9/h5-6H,3-4,7H2,1-2H3
InChIKeyMSVXBKXWOILNEG-UHFFFAOYSA-N
MW170.28 g/mol
LogP3.48
Rot. Bonds4

About 2-butylsulfanyl-3-methylfuran

2-butylsulfanyl-3-methylfuran (PubChem CID 15370458) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 2-butylsulfanyl-3-methylfuran.

Molecular Properties

Compound Name2-butylsulfanyl-3-methylfuran
PubChem CID15370458
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name2-butylsulfanyl-3-methylfuran
SMILESCCCCSc1occc1C
InChIInChI=1S/C9H14OS/c1-3-4-7-11-9-8(2)5-6-10-9/h5-6H,3-4,7H2,1-2H3
InChIKeyMSVXBKXWOILNEG-UHFFFAOYSA-N
XLogP3.48
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 53.48
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

2-butylsulfanyl-5-methylfuran
CID 13162584
1-butylsulfanyl-4-methylbenzene;ethane
CID 145281456
2,3-dimethylfuran;propane
CID 145343494
5-butylsulfanyl-2-methylbenzenethiol
CID 155373301
2-butylsulfanyl-3-methylaniline
CID 115551262
1-(3-methylfuran-2-yl)nonan-1-ol
CID 104800699
2-ethyl-3-methylfuran;methane
CID 160795170
1-butylsulfanyl-2,3-dimethoxy-4-methylbenzene
CID 118335121
1-methyl-2-undecylsulfanylbenzene
CID 173415196
1-(3-methylfuran-2-yl)decan-1-one
CID 104799396
2-(3-methylfuran-2-yl)hexan-1-ol
CID 140985525
3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 78812877

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-3-methylfuran?
The IUPAC name of 2-butylsulfanyl-3-methylfuran (CID 15370458) is 2-butylsulfanyl-3-methylfuran.
What is the SMILES notation for 2-butylsulfanyl-3-methylfuran?
The canonical SMILES for 2-butylsulfanyl-3-methylfuran is CCCCSc1occc1C.
What is the InChIKey of 2-butylsulfanyl-3-methylfuran?
The InChIKey is MSVXBKXWOILNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-3-4-7-11-9-8(2)5-6-10-9/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 2-butylsulfanyl-3-methylfuran?
2-butylsulfanyl-3-methylfuran has a molecular weight of 170.28 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-3-methylfuran is sourced from PubChem (CID 15370458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).