1-propan-2-ylsulfinylbutane

C7H16OS — CID 538410

IUPAC1-propan-2-ylsulfinylbutane
SMILESCCCCS(=O)C(C)C
InChIInChI=1S/C7H16OS/c1-4-5-6-9(8)7(2)3/h7H,4-6H2,1-3H3
InChIKeyCDRISEUBLAOATE-UHFFFAOYSA-N
MW148.27 g/mol
LogP1.94
Rot. Bonds4

About 1-propan-2-ylsulfinylbutane

1-propan-2-ylsulfinylbutane (PubChem CID 538410) has the molecular formula C7H16OS and a molecular weight of 148.27 g/mol. Its IUPAC name is 1-propan-2-ylsulfinylbutane.

Molecular Properties

Compound Name1-propan-2-ylsulfinylbutane
PubChem CID538410
Molecular FormulaC7H16OS
Molecular Weight148.27 g/mol
Exact Mass148.09
IUPAC Name1-propan-2-ylsulfinylbutane
SMILESCCCCS(=O)C(C)C
InChIInChI=1S/C7H16OS/c1-4-5-6-9(8)7(2)3/h7H,4-6H2,1-3H3
InChIKeyCDRISEUBLAOATE-UHFFFAOYSA-N
XLogP1.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfinylbutane?
The IUPAC name of 1-propan-2-ylsulfinylbutane (CID 538410) is 1-propan-2-ylsulfinylbutane.
What is the SMILES notation for 1-propan-2-ylsulfinylbutane?
The canonical SMILES for 1-propan-2-ylsulfinylbutane is CCCCS(=O)C(C)C.
What is the InChIKey of 1-propan-2-ylsulfinylbutane?
The InChIKey is CDRISEUBLAOATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16OS/c1-4-5-6-9(8)7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 1-propan-2-ylsulfinylbutane?
1-propan-2-ylsulfinylbutane has a molecular weight of 148.27 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfinylbutane is sourced from PubChem (CID 538410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).