3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropane-1,2-diol

C12H18ClNO2S — CID 81160010

IUPAC3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropane-1,2-diol
SMILESCCNCc1ccc(SCC(O)CO)c(Cl)c1
InChIInChI=1S/C12H18ClNO2S/c1-2-14-6-9-3-4-12(11(13)5-9)17-8-10(16)7-15/h3-5,10,14-16H,2,6-8H2,1H3
InChIKeyKTUINLYZAWLGFX-UHFFFAOYSA-N
MW275.80 g/mol
LogP1.89
Rot. Bonds7

About 3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropane-1,2-diol

3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropane-1,2-diol (PubChem CID 81160010) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropane-1,2-diol
PubChem CID81160010
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropane-1,2-diol
SMILESCCNCc1ccc(SCC(O)CO)c(Cl)c1
InChIInChI=1S/C12H18ClNO2S/c1-2-14-6-9-3-4-12(11(13)5-9)17-8-10(16)7-15/h3-5,10,14-16H,2,6-8H2,1H3
InChIKeyKTUINLYZAWLGFX-UHFFFAOYSA-N
XLogP1.89
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropane-1,2-diol (CID 81160010) is 3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropane-1,2-diol is CCNCc1ccc(SCC(O)CO)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropane-1,2-diol?
The InChIKey is KTUINLYZAWLGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-2-14-6-9-3-4-12(11(13)5-9)17-8-10(16)7-15/h3-5,10,14-16H,2,6-8H2,1H3.
What are the key properties of 3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropane-1,2-diol?
3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropane-1,2-diol has a molecular weight of 275.80 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 81160010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).