3-(aminomethyl)-6-phenylhexanethioic S-acid

C13H19NOS — CID 141082225

IUPAC3-(aminomethyl)-6-phenylhexanethioic S-acid
SMILESNCC(CCCc1ccccc1)CC(=O)S
InChIInChI=1S/C13H19NOS/c14-10-12(9-13(15)16)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,14H2,(H,15,16)
InChIKeyURPIGUGOBUTGPG-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.43
Rot. Bonds7

About 3-(aminomethyl)-6-phenylhexanethioic S-acid

3-(aminomethyl)-6-phenylhexanethioic S-acid (PubChem CID 141082225) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-(aminomethyl)-6-phenylhexanethioic S-acid.

Molecular Properties

Compound Name3-(aminomethyl)-6-phenylhexanethioic S-acid
PubChem CID141082225
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name3-(aminomethyl)-6-phenylhexanethioic S-acid
SMILESNCC(CCCc1ccccc1)CC(=O)S
InChIInChI=1S/C13H19NOS/c14-10-12(9-13(15)16)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,14H2,(H,15,16)
InChIKeyURPIGUGOBUTGPG-UHFFFAOYSA-N
XLogP2.43
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(aminomethyl)-6-phenylhexanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-6-phenylhexanethioic S-acid
CID 87597942
(2S)-2-amino-5-phenylpentanethioic S-acid
CID 57090129
2-(3-aminopropyl)-6-phenylhexanoic acid
CID 114335136
3-(3-phenylpropyl)octadecanoic acid
CID 146469520
(6S)-6,9-diamino-1-phenylnonan-4-one
CID 157262351
6-phenyl-2-(sulfanylmethyl)hexanoic acid
CID 10900700
(2S)-2,5-diphenylpentanoic acid
CID 7054365
8-amino-1-phenyloctan-4-one
CID 116571907
3-methyl-6-phenylhexan-2-one
CID 59396975
carbamic acid;4-phenylbutane-1,2-diamine
CID 70126726
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908
2-acetyloxy-5-phenylpentanethioic S-acid
CID 19046783

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-phenylhexanethioic S-acid?
The IUPAC name of 3-(aminomethyl)-6-phenylhexanethioic S-acid (CID 141082225) is 3-(aminomethyl)-6-phenylhexanethioic S-acid.
What is the SMILES notation for 3-(aminomethyl)-6-phenylhexanethioic S-acid?
The canonical SMILES for 3-(aminomethyl)-6-phenylhexanethioic S-acid is NCC(CCCc1ccccc1)CC(=O)S.
What is the InChIKey of 3-(aminomethyl)-6-phenylhexanethioic S-acid?
The InChIKey is URPIGUGOBUTGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c14-10-12(9-13(15)16)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,14H2,(H,15,16).
What are the key properties of 3-(aminomethyl)-6-phenylhexanethioic S-acid?
3-(aminomethyl)-6-phenylhexanethioic S-acid has a molecular weight of 237.37 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-phenylhexanethioic S-acid is sourced from PubChem (CID 141082225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).