3-[2-amino-1-(4-chlorophenyl)propyl]sulfanylpropane-1,2-diol

C12H18ClNO2S — CID 79682481

IUPAC3-[2-amino-1-(4-chlorophenyl)propyl]sulfanylpropane-1,2-diol
SMILESCC(N)C(SCC(O)CO)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO2S/c1-8(14)12(17-7-11(16)6-15)9-2-4-10(13)5-3-9/h2-5,8,11-12,15-16H,6-7,14H2,1H3
InChIKeyQMTUTDLLKFDCHG-UHFFFAOYSA-N
MW275.80 g/mol
LogP1.81
Rot. Bonds6

About 3-[2-amino-1-(4-chlorophenyl)propyl]sulfanylpropane-1,2-diol

3-[2-amino-1-(4-chlorophenyl)propyl]sulfanylpropane-1,2-diol (PubChem CID 79682481) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 3-[2-amino-1-(4-chlorophenyl)propyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[2-amino-1-(4-chlorophenyl)propyl]sulfanylpropane-1,2-diol
PubChem CID79682481
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name3-[2-amino-1-(4-chlorophenyl)propyl]sulfanylpropane-1,2-diol
SMILESCC(N)C(SCC(O)CO)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO2S/c1-8(14)12(17-7-11(16)6-15)9-2-4-10(13)5-3-9/h2-5,8,11-12,15-16H,6-7,14H2,1H3
InChIKeyQMTUTDLLKFDCHG-UHFFFAOYSA-N
XLogP1.81
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol
CID 79682385
1-(4-chlorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propan-1-one
CID 79670711
1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 63659724
(2R)-3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanylpropane-1,2-diol
CID 97221129
3-(1-phenylethylsulfanyl)propane-1,2-diol
CID 79682648
3-[2-amino-1-(5-chlorothiophen-2-yl)butyl]sulfanylpropane-1,2-diol
CID 79682275
3-(3-amino-1-hydroxybutan-2-yl)sulfanylpropane-1,2-diol
CID 79670793
(1S,2R)-1-(4-chlorophenyl)-2-methylpropane-1,3-diol
CID 122579159
(1R)-1-amino-1-(4-chlorophenyl)propan-2-ol
CID 130676173
(2R)-2-amino-2-(4-chlorophenyl)ethanol;hydrochloride
CID 67033243
(2S)-3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanylpropane-1,2-diol
CID 97221112
1-(4-chlorophenyl)-1-cyclopentylsulfanylpropan-2-amine
CID 55176547

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(4-chlorophenyl)propyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[2-amino-1-(4-chlorophenyl)propyl]sulfanylpropane-1,2-diol (CID 79682481) is 3-[2-amino-1-(4-chlorophenyl)propyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[2-amino-1-(4-chlorophenyl)propyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[2-amino-1-(4-chlorophenyl)propyl]sulfanylpropane-1,2-diol is CC(N)C(SCC(O)CO)c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-amino-1-(4-chlorophenyl)propyl]sulfanylpropane-1,2-diol?
The InChIKey is QMTUTDLLKFDCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-8(14)12(17-7-11(16)6-15)9-2-4-10(13)5-3-9/h2-5,8,11-12,15-16H,6-7,14H2,1H3.
What are the key properties of 3-[2-amino-1-(4-chlorophenyl)propyl]sulfanylpropane-1,2-diol?
3-[2-amino-1-(4-chlorophenyl)propyl]sulfanylpropane-1,2-diol has a molecular weight of 275.80 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(4-chlorophenyl)propyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 79682481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).