2-[4-(benzylamino)thian-4-yl]acetic acid

C14H19NO2S — CID 83693744

IUPAC2-[4-(benzylamino)thian-4-yl]acetic acid
SMILESO=C(O)CC1(NCc2ccccc2)CCSCC1
InChIInChI=1S/C14H19NO2S/c16-13(17)10-14(6-8-18-9-7-14)15-11-12-4-2-1-3-5-12/h1-5,15H,6-11H2,(H,16,17)
InChIKeyLVSAIKASWFJHIB-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.52
Rot. Bonds5

About 2-[4-(benzylamino)thian-4-yl]acetic acid

2-[4-(benzylamino)thian-4-yl]acetic acid (PubChem CID 83693744) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[4-(benzylamino)thian-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(benzylamino)thian-4-yl]acetic acid
PubChem CID83693744
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name2-[4-(benzylamino)thian-4-yl]acetic acid
SMILESO=C(O)CC1(NCc2ccccc2)CCSCC1
InChIInChI=1S/C14H19NO2S/c16-13(17)10-14(6-8-18-9-7-14)15-11-12-4-2-1-3-5-12/h1-5,15H,6-11H2,(H,16,17)
InChIKeyLVSAIKASWFJHIB-UHFFFAOYSA-N
XLogP2.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzylamino)thian-4-yl]acetic acid?
The IUPAC name of 2-[4-(benzylamino)thian-4-yl]acetic acid (CID 83693744) is 2-[4-(benzylamino)thian-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(benzylamino)thian-4-yl]acetic acid?
The canonical SMILES for 2-[4-(benzylamino)thian-4-yl]acetic acid is O=C(O)CC1(NCc2ccccc2)CCSCC1.
What is the InChIKey of 2-[4-(benzylamino)thian-4-yl]acetic acid?
The InChIKey is LVSAIKASWFJHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c16-13(17)10-14(6-8-18-9-7-14)15-11-12-4-2-1-3-5-12/h1-5,15H,6-11H2,(H,16,17).
What are the key properties of 2-[4-(benzylamino)thian-4-yl]acetic acid?
2-[4-(benzylamino)thian-4-yl]acetic acid has a molecular weight of 265.38 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzylamino)thian-4-yl]acetic acid is sourced from PubChem (CID 83693744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).