CID 59411867

C12H21N2O3S — CID 59411867

IUPAC—
SMILESCC(C)NC(=O)[CH]CSCC1CNCC1C(=O)O
InChIInChI=1S/C12H21N2O3S/c1-8(2)14-11(15)3-4-18-7-9-5-13-6-10(9)12(16)17/h3,8-10,13H,4-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLXDHQIYRTRLZKI-UHFFFAOYSA-N
MW273.38 g/mol
LogP0.37
Rot. Bonds7

About CID 59411867

CID 59411867 (PubChem CID 59411867) has the molecular formula C12H21N2O3S and a molecular weight of 273.38 g/mol.

Molecular Properties

Compound NameCID 59411867
PubChem CID59411867
Molecular FormulaC12H21N2O3S
Molecular Weight273.38 g/mol
Exact Mass273.13
IUPAC Name—
SMILESCC(C)NC(=O)[CH]CSCC1CNCC1C(=O)O
InChIInChI=1S/C12H21N2O3S/c1-8(2)14-11(15)3-4-18-7-9-5-13-6-10(9)12(16)17/h3,8-10,13H,4-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLXDHQIYRTRLZKI-UHFFFAOYSA-N
XLogP0.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59411867?
The IUPAC name of CID 59411867 (CID 59411867) is not available.
What is the SMILES notation for CID 59411867?
The canonical SMILES for CID 59411867 is CC(C)NC(=O)[CH]CSCC1CNCC1C(=O)O.
What is the InChIKey of CID 59411867?
The InChIKey is LXDHQIYRTRLZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O3S/c1-8(2)14-11(15)3-4-18-7-9-5-13-6-10(9)12(16)17/h3,8-10,13H,4-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of CID 59411867?
CID 59411867 has a molecular weight of 273.38 g/mol, XLogP of 0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59411867 is sourced from PubChem (CID 59411867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).