1-[1-(3-methylsulfinylbutyl)tetrazol-5-yl]ethanamine

C8H17N5OS — CID 103086966

IUPAC1-[1-(3-methylsulfinylbutyl)tetrazol-5-yl]ethanamine
SMILESCC(N)c1nnnn1CCC(C)S(C)=O
InChIInChI=1S/C8H17N5OS/c1-6(15(3)14)4-5-13-8(7(2)9)10-11-12-13/h6-7H,4-5,9H2,1-3H3
InChIKeyBICKEKVVDOYWKW-UHFFFAOYSA-N
MW231.32 g/mol
LogP-0.15
Rot. Bonds5

About 1-[1-(3-methylsulfinylbutyl)tetrazol-5-yl]ethanamine

1-[1-(3-methylsulfinylbutyl)tetrazol-5-yl]ethanamine (PubChem CID 103086966) has the molecular formula C8H17N5OS and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-[1-(3-methylsulfinylbutyl)tetrazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(3-methylsulfinylbutyl)tetrazol-5-yl]ethanamine
PubChem CID103086966
Molecular FormulaC8H17N5OS
Molecular Weight231.32 g/mol
Exact Mass231.12
IUPAC Name1-[1-(3-methylsulfinylbutyl)tetrazol-5-yl]ethanamine
SMILESCC(N)c1nnnn1CCC(C)S(C)=O
InChIInChI=1S/C8H17N5OS/c1-6(15(3)14)4-5-13-8(7(2)9)10-11-12-13/h6-7H,4-5,9H2,1-3H3
InChIKeyBICKEKVVDOYWKW-UHFFFAOYSA-N
XLogP-0.15
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylsulfinylbutyl)tetrazol-5-yl]ethanamine?
The IUPAC name of 1-[1-(3-methylsulfinylbutyl)tetrazol-5-yl]ethanamine (CID 103086966) is 1-[1-(3-methylsulfinylbutyl)tetrazol-5-yl]ethanamine.
What is the SMILES notation for 1-[1-(3-methylsulfinylbutyl)tetrazol-5-yl]ethanamine?
The canonical SMILES for 1-[1-(3-methylsulfinylbutyl)tetrazol-5-yl]ethanamine is CC(N)c1nnnn1CCC(C)S(C)=O.
What is the InChIKey of 1-[1-(3-methylsulfinylbutyl)tetrazol-5-yl]ethanamine?
The InChIKey is BICKEKVVDOYWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5OS/c1-6(15(3)14)4-5-13-8(7(2)9)10-11-12-13/h6-7H,4-5,9H2,1-3H3.
What are the key properties of 1-[1-(3-methylsulfinylbutyl)tetrazol-5-yl]ethanamine?
1-[1-(3-methylsulfinylbutyl)tetrazol-5-yl]ethanamine has a molecular weight of 231.32 g/mol, XLogP of -0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylsulfinylbutyl)tetrazol-5-yl]ethanamine is sourced from PubChem (CID 103086966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).