2-amino-1-(3-methylthiophen-2-yl)butane-1,4-diol

C9H15NO2S — CID 83929127

IUPAC2-amino-1-(3-methylthiophen-2-yl)butane-1,4-diol
SMILESCc1ccsc1C(O)C(N)CCO
InChIInChI=1S/C9H15NO2S/c1-6-3-5-13-9(6)8(12)7(10)2-4-11/h3,5,7-8,11-12H,2,4,10H2,1H3
InChIKeyAAFNVRPDFHAIBE-UHFFFAOYSA-N
MW201.29 g/mol
LogP0.80
Rot. Bonds4

About 2-amino-1-(3-methylthiophen-2-yl)butane-1,4-diol

2-amino-1-(3-methylthiophen-2-yl)butane-1,4-diol (PubChem CID 83929127) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 2-amino-1-(3-methylthiophen-2-yl)butane-1,4-diol.

Molecular Properties

Compound Name2-amino-1-(3-methylthiophen-2-yl)butane-1,4-diol
PubChem CID83929127
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name2-amino-1-(3-methylthiophen-2-yl)butane-1,4-diol
SMILESCc1ccsc1C(O)C(N)CCO
InChIInChI=1S/C9H15NO2S/c1-6-3-5-13-9(6)8(12)7(10)2-4-11/h3,5,7-8,11-12H,2,4,10H2,1H3
InChIKeyAAFNVRPDFHAIBE-UHFFFAOYSA-N
XLogP0.80
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-diamino-3-(3-methylthiophen-2-yl)propan-1-ol
CID 116942474
1-amino-1-(3-methylthiophen-2-yl)butan-2-ol
CID 130144766
2-bromo-1-(3-methylthiophen-2-yl)propan-1-ol
CID 116863428
(1S)-4-methyl-1-(3-methylthiophen-2-yl)pentan-1-amine;hydrochloride
CID 171222736
3,4-dihydroxy-4-(3-methylthiophen-2-yl)butanoic acid
CID 171877069
2-methoxy-1-(3-methylthiophen-2-yl)butan-1-ol
CID 116710769
(3S)-3-amino-2,2-difluoro-3-(3-methylthiophen-2-yl)propan-1-ol
CID 130722221
4-azido-1-(3-methylthiophen-2-yl)butane-1,2-diol
CID 171878860
3-methyl-2-(3-methylthiophen-2-yl)butan-1-ol
CID 116964294
1-N,1-N-dimethyl-1-(3-methylthiophen-2-yl)pentane-1,4-diamine
CID 116905642
(1R)-1-(3-methylthiophen-2-yl)pentan-1-amine
CID 55276293
4,4-dimethyl-3-[1-(3-methylthiophen-2-yl)ethylamino]pentan-1-ol
CID 104925970

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-methylthiophen-2-yl)butane-1,4-diol?
The IUPAC name of 2-amino-1-(3-methylthiophen-2-yl)butane-1,4-diol (CID 83929127) is 2-amino-1-(3-methylthiophen-2-yl)butane-1,4-diol.
What is the SMILES notation for 2-amino-1-(3-methylthiophen-2-yl)butane-1,4-diol?
The canonical SMILES for 2-amino-1-(3-methylthiophen-2-yl)butane-1,4-diol is Cc1ccsc1C(O)C(N)CCO.
What is the InChIKey of 2-amino-1-(3-methylthiophen-2-yl)butane-1,4-diol?
The InChIKey is AAFNVRPDFHAIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-6-3-5-13-9(6)8(12)7(10)2-4-11/h3,5,7-8,11-12H,2,4,10H2,1H3.
What are the key properties of 2-amino-1-(3-methylthiophen-2-yl)butane-1,4-diol?
2-amino-1-(3-methylthiophen-2-yl)butane-1,4-diol has a molecular weight of 201.29 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-methylthiophen-2-yl)butane-1,4-diol is sourced from PubChem (CID 83929127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).