3-(pentan-3-ylamino)-4-propan-2-ylsulfanylbutan-2-one

C12H25NOS — CID 90955376

IUPAC3-(pentan-3-ylamino)-4-propan-2-ylsulfanylbutan-2-one
SMILESCCC(CC)NC(CSC(C)C)C(C)=O
InChIInChI=1S/C12H25NOS/c1-6-11(7-2)13-12(10(5)14)8-15-9(3)4/h9,11-13H,6-8H2,1-5H3
InChIKeyKVXYYLIICOUHGV-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.86
Rot. Bonds8

About 3-(pentan-3-ylamino)-4-propan-2-ylsulfanylbutan-2-one

3-(pentan-3-ylamino)-4-propan-2-ylsulfanylbutan-2-one (PubChem CID 90955376) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 3-(pentan-3-ylamino)-4-propan-2-ylsulfanylbutan-2-one.

Molecular Properties

Compound Name3-(pentan-3-ylamino)-4-propan-2-ylsulfanylbutan-2-one
PubChem CID90955376
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name3-(pentan-3-ylamino)-4-propan-2-ylsulfanylbutan-2-one
SMILESCCC(CC)NC(CSC(C)C)C(C)=O
InChIInChI=1S/C12H25NOS/c1-6-11(7-2)13-12(10(5)14)8-15-9(3)4/h9,11-13H,6-8H2,1-5H3
InChIKeyKVXYYLIICOUHGV-UHFFFAOYSA-N
XLogP2.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(pentan-3-ylamino)-4-propan-2-ylsulfanylbutan-2-one?
The IUPAC name of 3-(pentan-3-ylamino)-4-propan-2-ylsulfanylbutan-2-one (CID 90955376) is 3-(pentan-3-ylamino)-4-propan-2-ylsulfanylbutan-2-one.
What is the SMILES notation for 3-(pentan-3-ylamino)-4-propan-2-ylsulfanylbutan-2-one?
The canonical SMILES for 3-(pentan-3-ylamino)-4-propan-2-ylsulfanylbutan-2-one is CCC(CC)NC(CSC(C)C)C(C)=O.
What is the InChIKey of 3-(pentan-3-ylamino)-4-propan-2-ylsulfanylbutan-2-one?
The InChIKey is KVXYYLIICOUHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-6-11(7-2)13-12(10(5)14)8-15-9(3)4/h9,11-13H,6-8H2,1-5H3.
What are the key properties of 3-(pentan-3-ylamino)-4-propan-2-ylsulfanylbutan-2-one?
3-(pentan-3-ylamino)-4-propan-2-ylsulfanylbutan-2-one has a molecular weight of 231.40 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentan-3-ylamino)-4-propan-2-ylsulfanylbutan-2-one is sourced from PubChem (CID 90955376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).