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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Related Compounds

3-methyl-1-[methyl-(propan-2-ylamino)amino]butan-2-one
CID 59465364
N,2-dimethyl-N-(3-methyl-2-oxobutyl)propanamide
CID 58885009
1-[butan-2-yl(methyl)amino]-3-methylbutan-2-one
CID 79395639
6-fluoro-5-(fluoromethyl)-2-methylhexan-3-one
CID 158464298
1-[bis(2-oxobutyl)amino]-3-methylbutan-2-one
CID 135280790
5-hydroxy-2-methylhexan-3-one
CID 536853
1-[cyclopropylmethyl(propan-2-yl)amino]-3-methylbutan-2-one
CID 79396006
3-[(3-methyl-2-oxobutyl)-propan-2-ylamino]propanoate
CID 59980072
2,5-dimethyl-6-[methyl(propan-2-yl)amino]hexan-3-one
CID 59248751
2-(dimethylamino)-N-methyl-N-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-(3-methyl-2-oxobutyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide
CID 178008256
1-[bis[(propan-2-ylamino)methyl]amino]-3-methylbutan-2-one
CID 155409559
3-methyl-1-[methyl-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethyl]amino]butan-2-one
CID 176581358

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).