[4-amino-3-(3-chloro-1,2-dihydroxypropyl)phenyl] thiocyanate

C10H11ClN2O2S — CID 171862398

IUPAC[4-amino-3-(3-chloro-1,2-dihydroxypropyl)phenyl] thiocyanate
SMILESN#CSc1ccc(N)c(C(O)C(O)CCl)c1
InChIInChI=1S/C10H11ClN2O2S/c11-4-9(14)10(15)7-3-6(16-5-12)1-2-8(7)13/h1-3,9-10,14-15H,4,13H2
InChIKeyRBGMDNFCVJQYSC-UHFFFAOYSA-N
MW258.73 g/mol
LogP1.48
Rot. Bonds4

About [4-amino-3-(3-chloro-1,2-dihydroxypropyl)phenyl] thiocyanate

[4-amino-3-(3-chloro-1,2-dihydroxypropyl)phenyl] thiocyanate (PubChem CID 171862398) has the molecular formula C10H11ClN2O2S and a molecular weight of 258.73 g/mol. Its IUPAC name is [4-amino-3-(3-chloro-1,2-dihydroxypropyl)phenyl] thiocyanate.

Molecular Properties

Compound Name[4-amino-3-(3-chloro-1,2-dihydroxypropyl)phenyl] thiocyanate
PubChem CID171862398
Molecular FormulaC10H11ClN2O2S
Molecular Weight258.73 g/mol
Exact Mass258.02
IUPAC Name[4-amino-3-(3-chloro-1,2-dihydroxypropyl)phenyl] thiocyanate
SMILESN#CSc1ccc(N)c(C(O)C(O)CCl)c1
InChIInChI=1S/C10H11ClN2O2S/c11-4-9(14)10(15)7-3-6(16-5-12)1-2-8(7)13/h1-3,9-10,14-15H,4,13H2
InChIKeyRBGMDNFCVJQYSC-UHFFFAOYSA-N
XLogP1.48
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[4-amino-3-(4-bromo-1,2-dihydroxybutyl)phenyl] thiocyanate
CID 171892374
ethyl 3-(2-amino-5-thiocyanatophenyl)-2,3-dihydroxypropanoate
CID 171866464
1-(5-amino-2-chlorophenyl)-3-chloropropane-1,2-diol
CID 171861726
ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate
CID 171862954
1-(4-amino-2-fluoro-3-methylphenyl)-3-chloropropane-1,2-diol
CID 171862059
1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol
CID 171861803
2-(3-chloro-1,2-dihydroxypropyl)benzonitrile
CID 171861777
[4-amino-3-[amino(methyl)amino]phenyl] thiocyanate
CID 134356377
3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile
CID 171869930
sodium;(4-aminophenyl) thiocyanate;hydride
CID 173290931
1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862521
1-(2-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873792

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(3-chloro-1,2-dihydroxypropyl)phenyl] thiocyanate?
The IUPAC name of [4-amino-3-(3-chloro-1,2-dihydroxypropyl)phenyl] thiocyanate (CID 171862398) is [4-amino-3-(3-chloro-1,2-dihydroxypropyl)phenyl] thiocyanate.
What is the SMILES notation for [4-amino-3-(3-chloro-1,2-dihydroxypropyl)phenyl] thiocyanate?
The canonical SMILES for [4-amino-3-(3-chloro-1,2-dihydroxypropyl)phenyl] thiocyanate is N#CSc1ccc(N)c(C(O)C(O)CCl)c1.
What is the InChIKey of [4-amino-3-(3-chloro-1,2-dihydroxypropyl)phenyl] thiocyanate?
The InChIKey is RBGMDNFCVJQYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2S/c11-4-9(14)10(15)7-3-6(16-5-12)1-2-8(7)13/h1-3,9-10,14-15H,4,13H2.
What are the key properties of [4-amino-3-(3-chloro-1,2-dihydroxypropyl)phenyl] thiocyanate?
[4-amino-3-(3-chloro-1,2-dihydroxypropyl)phenyl] thiocyanate has a molecular weight of 258.73 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(3-chloro-1,2-dihydroxypropyl)phenyl] thiocyanate is sourced from PubChem (CID 171862398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).