2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(methylamino)butane-1,2-diol

C13H19NO2S — CID 168764012

IUPAC2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(methylamino)butane-1,2-diol
SMILESCNC(C)C(O)(CO)c1ccc2c(c1)CCS2
InChIInChI=1S/C13H19NO2S/c1-9(14-2)13(16,8-15)11-3-4-12-10(7-11)5-6-17-12/h3-4,7,9,14-16H,5-6,8H2,1-2H3
InChIKeyMVVJZAOVAGJEHY-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.12
Rot. Bonds4

About 2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(methylamino)butane-1,2-diol

2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(methylamino)butane-1,2-diol (PubChem CID 168764012) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(methylamino)butane-1,2-diol
PubChem CID168764012
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(methylamino)butane-1,2-diol
SMILESCNC(C)C(O)(CO)c1ccc2c(c1)CCS2
InChIInChI=1S/C13H19NO2S/c1-9(14-2)13(16,8-15)11-3-4-12-10(7-11)5-6-17-12/h3-4,7,9,14-16H,5-6,8H2,1-2H3
InChIKeyMVVJZAOVAGJEHY-UHFFFAOYSA-N
XLogP1.12
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)pentan-3-ol
CID 168763964
2-(2,3-dihydro-1-benzothiophen-5-yl)-2-fluoro-3-(methylamino)butan-1-ol
CID 168764005
3-(2,3-dihydro-1-benzothiophen-5-yl)-3,4,4,4-tetrafluoro-N-methylbutan-2-amine
CID 168763853
3-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylbutan-2-amine
CID 168764108
1-(3,4-dihydro-2H-thiochromen-6-yl)-N,2-dimethylpropane-1,3-diamine
CID 116948767
(2S)-2-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)acetic acid
CID 70567084
1-(3,4-dihydro-2H-thiochromen-6-yl)-2,2,2-trifluoro-N-methylethanamine
CID 116961411
2,3-dihydro-1-benzothiophen-5-ol
CID 11367101
3-chloro-2-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylpropan-1-amine
CID 168764149
3-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylbut-3-en-2-amine
CID 168764205
2-cyclobutyl-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)ethanol
CID 168764081
2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol
CID 116964166

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(methylamino)butane-1,2-diol?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(methylamino)butane-1,2-diol (CID 168764012) is 2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(methylamino)butane-1,2-diol.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(methylamino)butane-1,2-diol?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(methylamino)butane-1,2-diol is CNC(C)C(O)(CO)c1ccc2c(c1)CCS2.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(methylamino)butane-1,2-diol?
The InChIKey is MVVJZAOVAGJEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9(14-2)13(16,8-15)11-3-4-12-10(7-11)5-6-17-12/h3-4,7,9,14-16H,5-6,8H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(methylamino)butane-1,2-diol?
2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(methylamino)butane-1,2-diol has a molecular weight of 253.37 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(methylamino)butane-1,2-diol is sourced from PubChem (CID 168764012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).