3-methyl-1-sulfinylbutane

C5H10OS — CID 173318204

IUPAC3-methyl-1-sulfinylbutane
SMILESCC(C)CC=S=O
InChIInChI=1S/C5H10OS/c1-5(2)3-4-7-6/h4-5H,3H2,1-2H3
InChIKeyHMUXJTKDPMGBNW-UHFFFAOYSA-N
MW118.20 g/mol
LogP1.05
Rot. Bonds2

About 3-methyl-1-sulfinylbutane

3-methyl-1-sulfinylbutane (PubChem CID 173318204) has the molecular formula C5H10OS and a molecular weight of 118.20 g/mol. Its IUPAC name is 3-methyl-1-sulfinylbutane.

Molecular Properties

Compound Name3-methyl-1-sulfinylbutane
PubChem CID173318204
Molecular FormulaC5H10OS
Molecular Weight118.20 g/mol
Exact Mass118.05
IUPAC Name3-methyl-1-sulfinylbutane
SMILESCC(C)CC=S=O
InChIInChI=1S/C5H10OS/c1-5(2)3-4-7-6/h4-5H,3H2,1-2H3
InChIKeyHMUXJTKDPMGBNW-UHFFFAOYSA-N
XLogP1.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.20
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-sulfinylbutane?
The IUPAC name of 3-methyl-1-sulfinylbutane (CID 173318204) is 3-methyl-1-sulfinylbutane.
What is the SMILES notation for 3-methyl-1-sulfinylbutane?
The canonical SMILES for 3-methyl-1-sulfinylbutane is CC(C)CC=S=O.
What is the InChIKey of 3-methyl-1-sulfinylbutane?
The InChIKey is HMUXJTKDPMGBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS/c1-5(2)3-4-7-6/h4-5H,3H2,1-2H3.
What are the key properties of 3-methyl-1-sulfinylbutane?
3-methyl-1-sulfinylbutane has a molecular weight of 118.20 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-sulfinylbutane is sourced from PubChem (CID 173318204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).