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

C12H21NO2S — CID 171881085

IUPAC4-amino-1-(3-butylthiophen-2-yl)butane-1,2-diol
SMILESCCCCc1ccsc1C(O)C(O)CCN
InChIInChI=1S/C12H21NO2S/c1-2-3-4-9-6-8-16-12(9)11(15)10(14)5-7-13/h6,8,10-11,14-15H,2-5,7,13H2,1H3
InChIKeyPBPZTFZTYHRZSM-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.83
Rot. Bonds7

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

4-amino-1-(3-butylthiophen-2-yl)butane-1,2-diol (PubChem CID 171881085) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 4-amino-1-(3-butylthiophen-2-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(3-butylthiophen-2-yl)butane-1,2-diol
PubChem CID171881085
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name4-amino-1-(3-butylthiophen-2-yl)butane-1,2-diol
SMILESCCCCc1ccsc1C(O)C(O)CCN
InChIInChI=1S/C12H21NO2S/c1-2-3-4-9-6-8-16-12(9)11(15)10(14)5-7-13/h6,8,10-11,14-15H,2-5,7,13H2,1H3
InChIKeyPBPZTFZTYHRZSM-UHFFFAOYSA-N
XLogP1.83
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-azido-1-(3-hexylthiophen-2-yl)propane-1,2-diol
CID 170826535
3-(3-hexylthiophen-2-yl)-2,3-dihydroxypropanenitrile
CID 171870744
2-(3-pentylthiophen-2-yl)propan-1-amine
CID 142603244
(1S)-3-amino-1-(3-ethylthiophen-2-yl)propan-1-ol
CID 96854417
9H-fluoren-9-ylmethyl N-[3-(3-butylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170834001
2-(aminomethyl)-1-(3-ethylthiophen-2-yl)pentan-1-ol
CID 79975322
1-(3-bromothiophen-2-yl)pentane-1,2-diol
CID 103454860
2-[1-(3-hexylthiophen-2-yl)ethylsulfanyl]thiophen-3-amine
CID 91595999
1-(3-ethylthiophen-2-yl)hexan-1-amine
CID 115837119
1-(3-butylthiophen-2-yl)ethanone
CID 126660664
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
5-(2-methylthiophen-3-yl)pentan-1-amine
CID 129015928

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-butylthiophen-2-yl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(3-butylthiophen-2-yl)butane-1,2-diol (CID 171881085) is 4-amino-1-(3-butylthiophen-2-yl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(3-butylthiophen-2-yl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(3-butylthiophen-2-yl)butane-1,2-diol is CCCCc1ccsc1C(O)C(O)CCN.
What is the InChIKey of 4-amino-1-(3-butylthiophen-2-yl)butane-1,2-diol?
The InChIKey is PBPZTFZTYHRZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-2-3-4-9-6-8-16-12(9)11(15)10(14)5-7-13/h6,8,10-11,14-15H,2-5,7,13H2,1H3.
What are the key properties of 4-amino-1-(3-butylthiophen-2-yl)butane-1,2-diol?
4-amino-1-(3-butylthiophen-2-yl)butane-1,2-diol has a molecular weight of 243.37 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-butylthiophen-2-yl)butane-1,2-diol is sourced from PubChem (CID 171881085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).