2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one

C12H26N2OS — CID 146513972

IUPAC2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one
SMILESCC(C)NC(CCCCNS)C(=O)C(C)C
InChIInChI=1S/C12H26N2OS/c1-9(2)12(15)11(14-10(3)4)7-5-6-8-13-16/h9-11,13-14,16H,5-8H2,1-4H3
InChIKeyTUMZPWXEJVCEMI-UHFFFAOYSA-N
MW246.42 g/mol
LogP2.18
Rot. Bonds9

About 2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one

2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one (PubChem CID 146513972) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one.

Molecular Properties

Compound Name2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one
PubChem CID146513972
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one
SMILESCC(C)NC(CCCCNS)C(=O)C(C)C
InChIInChI=1S/C12H26N2OS/c1-9(2)12(15)11(14-10(3)4)7-5-6-8-13-16/h9-11,13-14,16H,5-8H2,1-4H3
InChIKeyTUMZPWXEJVCEMI-UHFFFAOYSA-N
XLogP2.18
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one
CID 139435461
N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]butanamide
CID 59260631
(3S)-3,7-bis(propan-2-ylamino)heptan-2-one
CID 155409413
N-[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]acetamide
CID 134583654
(2R)-2-(carbonofluoridoylamino)-5-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-5-oxopentanoic acid
CID 177067624
3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 176584355
2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 59335291
(4S)-2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 58177865
2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one
CID 18739782
2-methyl-6-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]sulfanyl-4-(propan-2-ylamino)hexan-3-one
CID 153483295
4-methyl-N-[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]pentanamide
CID 146520641
2-methyl-6-(propan-2-ylamino)hexanamide
CID 166138021

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one?
The IUPAC name of 2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one (CID 146513972) is 2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one.
What is the SMILES notation for 2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one?
The canonical SMILES for 2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one is CC(C)NC(CCCCNS)C(=O)C(C)C.
What is the InChIKey of 2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one?
The InChIKey is TUMZPWXEJVCEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-9(2)12(15)11(14-10(3)4)7-5-6-8-13-16/h9-11,13-14,16H,5-8H2,1-4H3.
What are the key properties of 2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one?
2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one has a molecular weight of 246.42 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one is sourced from PubChem (CID 146513972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).