1-methylsulfanylsulfinylbutane

C5H12OS2 — CID 10012106

IUPAC1-methylsulfanylsulfinylbutane
SMILESCCCCS(=O)SC
InChIInChI=1S/C5H12OS2/c1-3-4-5-8(6)7-2/h3-5H2,1-2H3
InChIKeyFHZCERVLGUGKEY-UHFFFAOYSA-N
MW152.28 g/mol
LogP1.81
Rot. Bonds4

About 1-methylsulfanylsulfinylbutane

1-methylsulfanylsulfinylbutane (PubChem CID 10012106) has the molecular formula C5H12OS2 and a molecular weight of 152.28 g/mol. Its IUPAC name is 1-methylsulfanylsulfinylbutane.

Molecular Properties

Compound Name1-methylsulfanylsulfinylbutane
PubChem CID10012106
Molecular FormulaC5H12OS2
Molecular Weight152.28 g/mol
Exact Mass152.03
IUPAC Name1-methylsulfanylsulfinylbutane
SMILESCCCCS(=O)SC
InChIInChI=1S/C5H12OS2/c1-3-4-5-8(6)7-2/h3-5H2,1-2H3
InChIKeyFHZCERVLGUGKEY-UHFFFAOYSA-N
XLogP1.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.28
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylsulfinylbutane?
The IUPAC name of 1-methylsulfanylsulfinylbutane (CID 10012106) is 1-methylsulfanylsulfinylbutane.
What is the SMILES notation for 1-methylsulfanylsulfinylbutane?
The canonical SMILES for 1-methylsulfanylsulfinylbutane is CCCCS(=O)SC.
What is the InChIKey of 1-methylsulfanylsulfinylbutane?
The InChIKey is FHZCERVLGUGKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12OS2/c1-3-4-5-8(6)7-2/h3-5H2,1-2H3.
What are the key properties of 1-methylsulfanylsulfinylbutane?
1-methylsulfanylsulfinylbutane has a molecular weight of 152.28 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylsulfinylbutane is sourced from PubChem (CID 10012106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).