(4R)-4-tert-butylsulfanylpentan-2-one

C9H18OS — CID 130031783

IUPAC(4R)-4-tert-butylsulfanylpentan-2-one
SMILESCC(=O)C[C@@H](C)SC(C)(C)C
InChIInChI=1S/C9H18OS/c1-7(10)6-8(2)11-9(3,4)5/h8H,6H2,1-5H3/t8-/m1/s1
InChIKeyLNSBZYQEMVAVAI-MRVPVSSYSA-N
MW174.31 g/mol
LogP2.89
Rot. Bonds3

About (4R)-4-tert-butylsulfanylpentan-2-one

(4R)-4-tert-butylsulfanylpentan-2-one (PubChem CID 130031783) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is (4R)-4-tert-butylsulfanylpentan-2-one.

Molecular Properties

Compound Name(4R)-4-tert-butylsulfanylpentan-2-one
PubChem CID130031783
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name(4R)-4-tert-butylsulfanylpentan-2-one
SMILESCC(=O)C[C@@H](C)SC(C)(C)C
InChIInChI=1S/C9H18OS/c1-7(10)6-8(2)11-9(3,4)5/h8H,6H2,1-5H3/t8-/m1/s1
InChIKeyLNSBZYQEMVAVAI-MRVPVSSYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-tert-butylsulfanylpentan-2-one?
The IUPAC name of (4R)-4-tert-butylsulfanylpentan-2-one (CID 130031783) is (4R)-4-tert-butylsulfanylpentan-2-one.
What is the SMILES notation for (4R)-4-tert-butylsulfanylpentan-2-one?
The canonical SMILES for (4R)-4-tert-butylsulfanylpentan-2-one is CC(=O)C[C@@H](C)SC(C)(C)C.
What is the InChIKey of (4R)-4-tert-butylsulfanylpentan-2-one?
The InChIKey is LNSBZYQEMVAVAI-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H18OS/c1-7(10)6-8(2)11-9(3,4)5/h8H,6H2,1-5H3/t8-/m1/s1.
What are the key properties of (4R)-4-tert-butylsulfanylpentan-2-one?
(4R)-4-tert-butylsulfanylpentan-2-one has a molecular weight of 174.31 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-tert-butylsulfanylpentan-2-one is sourced from PubChem (CID 130031783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).