[4-(carboxymethyl)thian-4-yl]methylazanium

C8H16NO2S+ — CID 23238905

IUPAC[4-(carboxymethyl)thian-4-yl]methylazanium
SMILES[NH3+]CC1(CC(=O)O)CCSCC1
InChIInChI=1S/C8H15NO2S/c9-6-8(5-7(10)11)1-3-12-4-2-8/h1-6,9H2,(H,10,11)/p+1
InChIKeyBCKRPDOWCLBAJM-UHFFFAOYSA-O
MW190.29 g/mol
LogP0.22
Rot. Bonds3

About [4-(carboxymethyl)thian-4-yl]methylazanium

[4-(carboxymethyl)thian-4-yl]methylazanium (PubChem CID 23238905) has the molecular formula C8H16NO2S+ and a molecular weight of 190.29 g/mol. Its IUPAC name is [4-(carboxymethyl)thian-4-yl]methylazanium.

Molecular Properties

Compound Name[4-(carboxymethyl)thian-4-yl]methylazanium
PubChem CID23238905
Molecular FormulaC8H16NO2S+
Molecular Weight190.29 g/mol
Exact Mass190.09
IUPAC Name[4-(carboxymethyl)thian-4-yl]methylazanium
SMILES[NH3+]CC1(CC(=O)O)CCSCC1
InChIInChI=1S/C8H15NO2S/c9-6-8(5-7(10)11)1-3-12-4-2-8/h1-6,9H2,(H,10,11)/p+1
InChIKeyBCKRPDOWCLBAJM-UHFFFAOYSA-O
XLogP0.22
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(carboxymethyl)thian-4-yl]methylazanium?
The IUPAC name of [4-(carboxymethyl)thian-4-yl]methylazanium (CID 23238905) is [4-(carboxymethyl)thian-4-yl]methylazanium.
What is the SMILES notation for [4-(carboxymethyl)thian-4-yl]methylazanium?
The canonical SMILES for [4-(carboxymethyl)thian-4-yl]methylazanium is [NH3+]CC1(CC(=O)O)CCSCC1.
What is the InChIKey of [4-(carboxymethyl)thian-4-yl]methylazanium?
The InChIKey is BCKRPDOWCLBAJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15NO2S/c9-6-8(5-7(10)11)1-3-12-4-2-8/h1-6,9H2,(H,10,11)/p+1.
What are the key properties of [4-(carboxymethyl)thian-4-yl]methylazanium?
[4-(carboxymethyl)thian-4-yl]methylazanium has a molecular weight of 190.29 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(carboxymethyl)thian-4-yl]methylazanium is sourced from PubChem (CID 23238905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).