2,2-dimethyl-1-sulfinylpropane

C5H10OS — CID 13003955

IUPAC2,2-dimethyl-1-sulfinylpropane
SMILESCC(C)(C)C=S=O
InChIInChI=1S/C5H10OS/c1-5(2,3)4-7-6/h4H,1-3H3
InChIKeyPTPANUXKBRGOCK-UHFFFAOYSA-N
MW118.20 g/mol
LogP1.05
Rot. Bonds

About 2,2-dimethyl-1-sulfinylpropane

2,2-dimethyl-1-sulfinylpropane (PubChem CID 13003955) has the molecular formula C5H10OS and a molecular weight of 118.20 g/mol. Its IUPAC name is 2,2-dimethyl-1-sulfinylpropane.

Molecular Properties

Compound Name2,2-dimethyl-1-sulfinylpropane
PubChem CID13003955
Molecular FormulaC5H10OS
Molecular Weight118.20 g/mol
Exact Mass118.05
IUPAC Name2,2-dimethyl-1-sulfinylpropane
SMILESCC(C)(C)C=S=O
InChIInChI=1S/C5H10OS/c1-5(2,3)4-7-6/h4H,1-3H3
InChIKeyPTPANUXKBRGOCK-UHFFFAOYSA-N
XLogP1.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
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 2,2-dimethyl-1-sulfinylpropane?
The IUPAC name of 2,2-dimethyl-1-sulfinylpropane (CID 13003955) is 2,2-dimethyl-1-sulfinylpropane.
What is the SMILES notation for 2,2-dimethyl-1-sulfinylpropane?
The canonical SMILES for 2,2-dimethyl-1-sulfinylpropane is CC(C)(C)C=S=O.
What is the InChIKey of 2,2-dimethyl-1-sulfinylpropane?
The InChIKey is PTPANUXKBRGOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS/c1-5(2,3)4-7-6/h4H,1-3H3.
What are the key properties of 2,2-dimethyl-1-sulfinylpropane?
2,2-dimethyl-1-sulfinylpropane has a molecular weight of 118.20 g/mol, XLogP of 1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-sulfinylpropane is sourced from PubChem (CID 13003955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).