(2R)-2-amino-1-sulfanylheptan-3-one

C7H15NOS — CID 89049240

IUPAC(2R)-2-amino-1-sulfanylheptan-3-one
SMILESCCCCC(=O)[C@@H](N)CS
InChIInChI=1S/C7H15NOS/c1-2-3-4-7(9)6(8)5-10/h6,10H,2-5,8H2,1H3/t6-/m0/s1
InChIKeyXFLZESUHRPFKOK-LURJTMIESA-N
MW161.27 g/mol
LogP1.00
Rot. Bonds5

About (2R)-2-amino-1-sulfanylheptan-3-one

(2R)-2-amino-1-sulfanylheptan-3-one (PubChem CID 89049240) has the molecular formula C7H15NOS and a molecular weight of 161.27 g/mol. Its IUPAC name is (2R)-2-amino-1-sulfanylheptan-3-one.

Molecular Properties

Compound Name(2R)-2-amino-1-sulfanylheptan-3-one
PubChem CID89049240
Molecular FormulaC7H15NOS
Molecular Weight161.27 g/mol
Exact Mass161.09
IUPAC Name(2R)-2-amino-1-sulfanylheptan-3-one
SMILESCCCCC(=O)[C@@H](N)CS
InChIInChI=1S/C7H15NOS/c1-2-3-4-7(9)6(8)5-10/h6,10H,2-5,8H2,1H3/t6-/m0/s1
InChIKeyXFLZESUHRPFKOK-LURJTMIESA-N
XLogP1.00
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 51.00
H-Bond Donors ≤ 52
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 (2R)-2-amino-1-sulfanylheptan-3-one?
The IUPAC name of (2R)-2-amino-1-sulfanylheptan-3-one (CID 89049240) is (2R)-2-amino-1-sulfanylheptan-3-one.
What is the SMILES notation for (2R)-2-amino-1-sulfanylheptan-3-one?
The canonical SMILES for (2R)-2-amino-1-sulfanylheptan-3-one is CCCCC(=O)[C@@H](N)CS.
What is the InChIKey of (2R)-2-amino-1-sulfanylheptan-3-one?
The InChIKey is XFLZESUHRPFKOK-LURJTMIESA-N. The full InChI is InChI=1S/C7H15NOS/c1-2-3-4-7(9)6(8)5-10/h6,10H,2-5,8H2,1H3/t6-/m0/s1.
What are the key properties of (2R)-2-amino-1-sulfanylheptan-3-one?
(2R)-2-amino-1-sulfanylheptan-3-one has a molecular weight of 161.27 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-sulfanylheptan-3-one is sourced from PubChem (CID 89049240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).