3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2-methylpropane-1,2-diol

C11H16ClNO2S — CID 81252412

IUPAC3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNC1CCc2sc(Cl)cc21
InChIInChI=1S/C11H16ClNO2S/c1-11(15,6-14)5-13-8-2-3-9-7(8)4-10(12)16-9/h4,8,13-15H,2-3,5-6H2,1H3
InChIKeyHAVOOYKCWBNRMH-UHFFFAOYSA-N
MW261.77 g/mol
LogP1.72
Rot. Bonds4

About 3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2-methylpropane-1,2-diol

3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2-methylpropane-1,2-diol (PubChem CID 81252412) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2-methylpropane-1,2-diol
PubChem CID81252412
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNC1CCc2sc(Cl)cc21
InChIInChI=1S/C11H16ClNO2S/c1-11(15,6-14)5-13-8-2-3-9-7(8)4-10(12)16-9/h4,8,13-15H,2-3,5-6H2,1H3
InChIKeyHAVOOYKCWBNRMH-UHFFFAOYSA-N
XLogP1.72
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2-methylpropane-1,2-diol (CID 81252412) is 3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2-methylpropane-1,2-diol is CC(O)(CO)CNC1CCc2sc(Cl)cc21.
What is the InChIKey of 3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2-methylpropane-1,2-diol?
The InChIKey is HAVOOYKCWBNRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-11(15,6-14)5-13-8-2-3-9-7(8)4-10(12)16-9/h4,8,13-15H,2-3,5-6H2,1H3.
What are the key properties of 3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2-methylpropane-1,2-diol?
3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2-methylpropane-1,2-diol has a molecular weight of 261.77 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 81252412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).