4-methylsulfanyl-2-(1,3-thiazol-5-ylmethylamino)butan-1-ol

C9H16N2OS2 — CID 115732846

IUPAC4-methylsulfanyl-2-(1,3-thiazol-5-ylmethylamino)butan-1-ol
SMILESCSCCC(CO)NCc1cncs1
InChIInChI=1S/C9H16N2OS2/c1-13-3-2-8(6-12)11-5-9-4-10-7-14-9/h4,7-8,11-12H,2-3,5-6H2,1H3
InChIKeyWKBZYWDTSSBASV-UHFFFAOYSA-N
MW232.37 g/mol
LogP1.35
Rot. Bonds7

About 4-methylsulfanyl-2-(1,3-thiazol-5-ylmethylamino)butan-1-ol

4-methylsulfanyl-2-(1,3-thiazol-5-ylmethylamino)butan-1-ol (PubChem CID 115732846) has the molecular formula C9H16N2OS2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(1,3-thiazol-5-ylmethylamino)butan-1-ol.

Molecular Properties

Compound Name4-methylsulfanyl-2-(1,3-thiazol-5-ylmethylamino)butan-1-ol
PubChem CID115732846
Molecular FormulaC9H16N2OS2
Molecular Weight232.37 g/mol
Exact Mass232.07
IUPAC Name4-methylsulfanyl-2-(1,3-thiazol-5-ylmethylamino)butan-1-ol
SMILESCSCCC(CO)NCc1cncs1
InChIInChI=1S/C9H16N2OS2/c1-13-3-2-8(6-12)11-5-9-4-10-7-14-9/h4,7-8,11-12H,2-3,5-6H2,1H3
InChIKeyWKBZYWDTSSBASV-UHFFFAOYSA-N
XLogP1.35
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-Cyclobutyl-1,3-thiazol-5-yl)methylamino]-3-methylpentan-1-ol
CID 75513023
(2S)-3,3-dimethyl-2-(1,3-thiazol-5-ylmethylamino)butan-1-ol
CID 99841946
3-[(2-Tert-butyl-1,3-thiazol-5-yl)methylamino]-1,1-difluoropropan-2-ol
CID 103731562
3-[(2-Ethyl-1,3-thiazol-5-yl)methylamino]-1,1-difluoropropan-2-ol
CID 103741092
1,1-Difluoro-3-[1-(1,3-thiazol-5-yl)ethylamino]propan-2-ol
CID 103787929
1,1-Difluoro-3-(1,3-thiazol-5-ylmethylamino)propan-2-ol
CID 103793274
2,2-Difluoro-3-[1-(1,3-thiazol-5-yl)ethylamino]propan-1-ol
CID 104860462
3-[(2-Ethyl-1,3-thiazol-5-yl)methylamino]-1,1,1-trifluoropropan-2-ol
CID 115684309
1,1,1-Trifluoro-3-[1-(1,3-thiazol-5-yl)ethylamino]propan-2-ol
CID 115712104
1,1,1-Trifluoro-3-(1,3-thiazol-5-ylmethylamino)propan-2-ol
CID 115732152
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-methoxyethanamine
CID 59822915
2-[(2-Methyl-1,3-thiazol-5-yl)methylamino]ethanol
CID 60941778

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(1,3-thiazol-5-ylmethylamino)butan-1-ol?
The IUPAC name of 4-methylsulfanyl-2-(1,3-thiazol-5-ylmethylamino)butan-1-ol (CID 115732846) is 4-methylsulfanyl-2-(1,3-thiazol-5-ylmethylamino)butan-1-ol.
What is the SMILES notation for 4-methylsulfanyl-2-(1,3-thiazol-5-ylmethylamino)butan-1-ol?
The canonical SMILES for 4-methylsulfanyl-2-(1,3-thiazol-5-ylmethylamino)butan-1-ol is CSCCC(CO)NCc1cncs1.
What is the InChIKey of 4-methylsulfanyl-2-(1,3-thiazol-5-ylmethylamino)butan-1-ol?
The InChIKey is WKBZYWDTSSBASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS2/c1-13-3-2-8(6-12)11-5-9-4-10-7-14-9/h4,7-8,11-12H,2-3,5-6H2,1H3.
What are the key properties of 4-methylsulfanyl-2-(1,3-thiazol-5-ylmethylamino)butan-1-ol?
4-methylsulfanyl-2-(1,3-thiazol-5-ylmethylamino)butan-1-ol has a molecular weight of 232.37 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(1,3-thiazol-5-ylmethylamino)butan-1-ol is sourced from PubChem (CID 115732846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).