CID 59990224

C8H16NOS — CID 59990224

IUPAC—
SMILESCCC(C)(C)NC(=O)[CH]CS
InChIInChI=1S/C8H16NOS/c1-4-8(2,3)9-7(10)5-6-11/h5,11H,4,6H2,1-3H3,(H,9,10)
InChIKeyCTKTWKCGTHZPJK-UHFFFAOYSA-N
MW174.29 g/mol
LogP1.43
Rot. Bonds4

About CID 59990224

CID 59990224 (PubChem CID 59990224) has the molecular formula C8H16NOS and a molecular weight of 174.29 g/mol.

Molecular Properties

Compound NameCID 59990224
PubChem CID59990224
Molecular FormulaC8H16NOS
Molecular Weight174.29 g/mol
Exact Mass174.10
IUPAC Name—
SMILESCCC(C)(C)NC(=O)[CH]CS
InChIInChI=1S/C8H16NOS/c1-4-8(2,3)9-7(10)5-6-11/h5,11H,4,6H2,1-3H3,(H,9,10)
InChIKeyCTKTWKCGTHZPJK-UHFFFAOYSA-N
XLogP1.43
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 CID 59990224?
The IUPAC name of CID 59990224 (CID 59990224) is not available.
What is the SMILES notation for CID 59990224?
The canonical SMILES for CID 59990224 is CCC(C)(C)NC(=O)[CH]CS.
What is the InChIKey of CID 59990224?
The InChIKey is CTKTWKCGTHZPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NOS/c1-4-8(2,3)9-7(10)5-6-11/h5,11H,4,6H2,1-3H3,(H,9,10).
What are the key properties of CID 59990224?
CID 59990224 has a molecular weight of 174.29 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59990224 is sourced from PubChem (CID 59990224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).