3-[(1-butyltetrazol-5-yl)methylsulfanyl]butanoic acid

C10H18N4O2S — CID 66137611

IUPAC3-[(1-butyltetrazol-5-yl)methylsulfanyl]butanoic acid
SMILESCCCCn1nnnc1CSC(C)CC(=O)O
InChIInChI=1S/C10H18N4O2S/c1-3-4-5-14-9(11-12-13-14)7-17-8(2)6-10(15)16/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyXXPXIFRYBRJDFQ-UHFFFAOYSA-N
MW258.35 g/mol
LogP1.57
Rot. Bonds8

About 3-[(1-butyltetrazol-5-yl)methylsulfanyl]butanoic acid

3-[(1-butyltetrazol-5-yl)methylsulfanyl]butanoic acid (PubChem CID 66137611) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 3-[(1-butyltetrazol-5-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(1-butyltetrazol-5-yl)methylsulfanyl]butanoic acid
PubChem CID66137611
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name3-[(1-butyltetrazol-5-yl)methylsulfanyl]butanoic acid
SMILESCCCCn1nnnc1CSC(C)CC(=O)O
InChIInChI=1S/C10H18N4O2S/c1-3-4-5-14-9(11-12-13-14)7-17-8(2)6-10(15)16/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyXXPXIFRYBRJDFQ-UHFFFAOYSA-N
XLogP1.57
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-3-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106443345
2-(1-nonyltetrazol-5-yl)acetic acid
CID 162532459
2-[1-[(1-butyltetrazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441929
2-[(1-butyltetrazol-5-yl)methylsulfanyl]ethanol
CID 43417030
2-[(1-butyltetrazol-5-yl)methyl-methylamino]propanoic acid
CID 62637803
3-(1-octadecyltetrazol-5-yl)propanoic acid
CID 162532467
1-pentyl-5-[(1-pentyltetrazol-5-yl)methyl]tetrazole
CID 67260727
1-butyl-5-propyltetrazole
CID 69032145
1-[(1-butyltetrazol-5-yl)methylsulfanyl]butan-2-amine
CID 66231533
(2R)-2-acetamido-3-[(1-propyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 107774522
2-[(1-butyltetrazol-5-yl)methylamino]pentanoic acid
CID 43631568
4-[(1-butyltetrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554470

Frequently Asked Questions

What is the IUPAC name of 3-[(1-butyltetrazol-5-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 3-[(1-butyltetrazol-5-yl)methylsulfanyl]butanoic acid (CID 66137611) is 3-[(1-butyltetrazol-5-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[(1-butyltetrazol-5-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 3-[(1-butyltetrazol-5-yl)methylsulfanyl]butanoic acid is CCCCn1nnnc1CSC(C)CC(=O)O.
What is the InChIKey of 3-[(1-butyltetrazol-5-yl)methylsulfanyl]butanoic acid?
The InChIKey is XXPXIFRYBRJDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-3-4-5-14-9(11-12-13-14)7-17-8(2)6-10(15)16/h8H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[(1-butyltetrazol-5-yl)methylsulfanyl]butanoic acid?
3-[(1-butyltetrazol-5-yl)methylsulfanyl]butanoic acid has a molecular weight of 258.35 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butyltetrazol-5-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 66137611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).