4-(3-carboxypropylsulfanylcarbothioylamino)butanoic acid

C9H15NO4S2 — CID 57005794

IUPAC4-(3-carboxypropylsulfanylcarbothioylamino)butanoic acid
SMILESO=C(O)CCCNC(=S)SCCCC(=O)O
InChIInChI=1S/C9H15NO4S2/c11-7(12)3-1-5-10-9(15)16-6-2-4-8(13)14/h1-6H2,(H,10,15)(H,11,12)(H,13,14)
InChIKeyXBEZQMJNMTYWFS-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.32
Rot. Bonds8

About 4-(3-carboxypropylsulfanylcarbothioylamino)butanoic acid

4-(3-carboxypropylsulfanylcarbothioylamino)butanoic acid (PubChem CID 57005794) has the molecular formula C9H15NO4S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-(3-carboxypropylsulfanylcarbothioylamino)butanoic acid.

Molecular Properties

Compound Name4-(3-carboxypropylsulfanylcarbothioylamino)butanoic acid
PubChem CID57005794
Molecular FormulaC9H15NO4S2
Molecular Weight265.36 g/mol
Exact Mass265.04
IUPAC Name4-(3-carboxypropylsulfanylcarbothioylamino)butanoic acid
SMILESO=C(O)CCCNC(=S)SCCCC(=O)O
InChIInChI=1S/C9H15NO4S2/c11-7(12)3-1-5-10-9(15)16-6-2-4-8(13)14/h1-6H2,(H,10,15)(H,11,12)(H,13,14)
InChIKeyXBEZQMJNMTYWFS-UHFFFAOYSA-N
XLogP1.32
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxypropylsulfanylcarbothioylamino)butanoic acid?
The IUPAC name of 4-(3-carboxypropylsulfanylcarbothioylamino)butanoic acid (CID 57005794) is 4-(3-carboxypropylsulfanylcarbothioylamino)butanoic acid.
What is the SMILES notation for 4-(3-carboxypropylsulfanylcarbothioylamino)butanoic acid?
The canonical SMILES for 4-(3-carboxypropylsulfanylcarbothioylamino)butanoic acid is O=C(O)CCCNC(=S)SCCCC(=O)O.
What is the InChIKey of 4-(3-carboxypropylsulfanylcarbothioylamino)butanoic acid?
The InChIKey is XBEZQMJNMTYWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S2/c11-7(12)3-1-5-10-9(15)16-6-2-4-8(13)14/h1-6H2,(H,10,15)(H,11,12)(H,13,14).
What are the key properties of 4-(3-carboxypropylsulfanylcarbothioylamino)butanoic acid?
4-(3-carboxypropylsulfanylcarbothioylamino)butanoic acid has a molecular weight of 265.36 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxypropylsulfanylcarbothioylamino)butanoic acid is sourced from PubChem (CID 57005794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).