4-(1,3-thiazol-5-ylmethylsulfinyl)butan-2-amine

C8H14N2OS2 — CID 112645670

IUPAC4-(1,3-thiazol-5-ylmethylsulfinyl)butan-2-amine
SMILESCC(N)CCS(=O)Cc1cncs1
InChIInChI=1S/C8H14N2OS2/c1-7(9)2-3-13(11)5-8-4-10-6-12-8/h4,6-7H,2-3,5,9H2,1H3
InChIKeyMWEXTYUXPZXLLA-UHFFFAOYSA-N
MW218.35 g/mol
LogP1.13
Rot. Bonds5

About 4-(1,3-thiazol-5-ylmethylsulfinyl)butan-2-amine

4-(1,3-thiazol-5-ylmethylsulfinyl)butan-2-amine (PubChem CID 112645670) has the molecular formula C8H14N2OS2 and a molecular weight of 218.35 g/mol. Its IUPAC name is 4-(1,3-thiazol-5-ylmethylsulfinyl)butan-2-amine.

Molecular Properties

Compound Name4-(1,3-thiazol-5-ylmethylsulfinyl)butan-2-amine
PubChem CID112645670
Molecular FormulaC8H14N2OS2
Molecular Weight218.35 g/mol
Exact Mass218.05
IUPAC Name4-(1,3-thiazol-5-ylmethylsulfinyl)butan-2-amine
SMILESCC(N)CCS(=O)Cc1cncs1
InChIInChI=1S/C8H14N2OS2/c1-7(9)2-3-13(11)5-8-4-10-6-12-8/h4,6-7H,2-3,5,9H2,1H3
InChIKeyMWEXTYUXPZXLLA-UHFFFAOYSA-N
XLogP1.13
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.35
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-thiazol-5-yl)propan-2-amine
CID 60748054
4-[(4-iodophenyl)methylsulfinyl]butan-2-amine
CID 81194469
2-(1,3-thiazol-5-ylmethylsulfinyl)propanoic acid
CID 112643655
4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]butan-2-amine
CID 81195653
1-(1,3-thiazol-5-yl)heptan-2-amine
CID 105030705
1,5-bis(1,3-thiazol-5-yl)-3-(1,3-thiazol-5-ylmethyl)pentan-2-amine
CID 130303677
(3R)-3-(1,3-thiazol-5-ylmethylamino)butan-1-ol
CID 103854616
3-(1,3-thiazol-5-ylmethylamino)butan-1-ol
CID 81421993
2-methyl-3-(1,3-thiazol-5-ylmethylsulfonyl)propan-1-amine
CID 112645685
3-(1,3-thiazol-5-ylmethylsulfanyl)butan-1-amine
CID 112640847
2-N-(1,3-thiazol-5-ylmethyl)propane-1,2-diamine
CID 103391134
ethyl 2-(1,3-thiazol-5-ylmethylamino)pentanoate
CID 104589369

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-5-ylmethylsulfinyl)butan-2-amine?
The IUPAC name of 4-(1,3-thiazol-5-ylmethylsulfinyl)butan-2-amine (CID 112645670) is 4-(1,3-thiazol-5-ylmethylsulfinyl)butan-2-amine.
What is the SMILES notation for 4-(1,3-thiazol-5-ylmethylsulfinyl)butan-2-amine?
The canonical SMILES for 4-(1,3-thiazol-5-ylmethylsulfinyl)butan-2-amine is CC(N)CCS(=O)Cc1cncs1.
What is the InChIKey of 4-(1,3-thiazol-5-ylmethylsulfinyl)butan-2-amine?
The InChIKey is MWEXTYUXPZXLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2OS2/c1-7(9)2-3-13(11)5-8-4-10-6-12-8/h4,6-7H,2-3,5,9H2,1H3.
What are the key properties of 4-(1,3-thiazol-5-ylmethylsulfinyl)butan-2-amine?
4-(1,3-thiazol-5-ylmethylsulfinyl)butan-2-amine has a molecular weight of 218.35 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-5-ylmethylsulfinyl)butan-2-amine is sourced from PubChem (CID 112645670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).