3-methyl-1-[propan-2-yl(sulfanyl)amino]butan-2-one

C8H17NOS — CID 155097445

IUPAC3-methyl-1-[propan-2-yl(sulfanyl)amino]butan-2-one
SMILESCC(C)C(=O)CN(S)C(C)C
InChIInChI=1S/C8H17NOS/c1-6(2)8(10)5-9(11)7(3)4/h6-7,11H,5H2,1-4H3
InChIKeyARVMFTXVIFBBBQ-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.77
Rot. Bonds4

About 3-methyl-1-[propan-2-yl(sulfanyl)amino]butan-2-one

3-methyl-1-[propan-2-yl(sulfanyl)amino]butan-2-one (PubChem CID 155097445) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 3-methyl-1-[propan-2-yl(sulfanyl)amino]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[propan-2-yl(sulfanyl)amino]butan-2-one
PubChem CID155097445
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name3-methyl-1-[propan-2-yl(sulfanyl)amino]butan-2-one
SMILESCC(C)C(=O)CN(S)C(C)C
InChIInChI=1S/C8H17NOS/c1-6(2)8(10)5-9(11)7(3)4/h6-7,11H,5H2,1-4H3
InChIKeyARVMFTXVIFBBBQ-UHFFFAOYSA-N
XLogP1.77
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[propan-2-yl(sulfanyl)amino]butan-2-one?
The IUPAC name of 3-methyl-1-[propan-2-yl(sulfanyl)amino]butan-2-one (CID 155097445) is 3-methyl-1-[propan-2-yl(sulfanyl)amino]butan-2-one.
What is the SMILES notation for 3-methyl-1-[propan-2-yl(sulfanyl)amino]butan-2-one?
The canonical SMILES for 3-methyl-1-[propan-2-yl(sulfanyl)amino]butan-2-one is CC(C)C(=O)CN(S)C(C)C.
What is the InChIKey of 3-methyl-1-[propan-2-yl(sulfanyl)amino]butan-2-one?
The InChIKey is ARVMFTXVIFBBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-6(2)8(10)5-9(11)7(3)4/h6-7,11H,5H2,1-4H3.
What are the key properties of 3-methyl-1-[propan-2-yl(sulfanyl)amino]butan-2-one?
3-methyl-1-[propan-2-yl(sulfanyl)amino]butan-2-one has a molecular weight of 175.30 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[propan-2-yl(sulfanyl)amino]butan-2-one is sourced from PubChem (CID 155097445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).