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

C11H22OS — CID 134964902

IUPAC(4R)-4-tert-butylsulfanylheptan-2-one
SMILESCCCC(CC(C)=O)SC(C)(C)C
InChIInChI=1S/C11H22OS/c1-6-7-10(8-9(2)12)13-11(3,4)5/h10H,6-8H2,1-5H3
InChIKeyHNISOJSNRMBADJ-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.67
Rot. Bonds5

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

(4R)-4-tert-butylsulfanylheptan-2-one (PubChem CID 134964902) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is (4R)-4-tert-butylsulfanylheptan-2-one.

Molecular Properties

Compound Name(4R)-4-tert-butylsulfanylheptan-2-one
PubChem CID134964902
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name(4R)-4-tert-butylsulfanylheptan-2-one
SMILESCCCC(CC(C)=O)SC(C)(C)C
InChIInChI=1S/C11H22OS/c1-6-7-10(8-9(2)12)13-11(3,4)5/h10H,6-8H2,1-5H3
InChIKeyHNISOJSNRMBADJ-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-tert-butylsulfanylheptan-2-one?
The IUPAC name of (4R)-4-tert-butylsulfanylheptan-2-one (CID 134964902) is (4R)-4-tert-butylsulfanylheptan-2-one.
What is the SMILES notation for (4R)-4-tert-butylsulfanylheptan-2-one?
The canonical SMILES for (4R)-4-tert-butylsulfanylheptan-2-one is CCCC(CC(C)=O)SC(C)(C)C.
What is the InChIKey of (4R)-4-tert-butylsulfanylheptan-2-one?
The InChIKey is HNISOJSNRMBADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-6-7-10(8-9(2)12)13-11(3,4)5/h10H,6-8H2,1-5H3.
What are the key properties of (4R)-4-tert-butylsulfanylheptan-2-one?
(4R)-4-tert-butylsulfanylheptan-2-one has a molecular weight of 202.36 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-tert-butylsulfanylheptan-2-one is sourced from PubChem (CID 134964902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).