4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzenecarboximidamide

C10H13ClN2O2S — CID 79683366

IUPAC4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1SCC(O)CO
InChIInChI=1S/C10H13ClN2O2S/c11-6-1-2-8(10(12)13)9(3-6)16-5-7(15)4-14/h1-3,7,14-15H,4-5H2,(H3,12,13)
InChIKeyLFAFAACXOGSDLL-UHFFFAOYSA-N
MW260.75 g/mol
LogP1.07
Rot. Bonds5

About 4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzenecarboximidamide

4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzenecarboximidamide (PubChem CID 79683366) has the molecular formula C10H13ClN2O2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzenecarboximidamide
PubChem CID79683366
Molecular FormulaC10H13ClN2O2S
Molecular Weight260.75 g/mol
Exact Mass260.04
IUPAC Name4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1SCC(O)CO
InChIInChI=1S/C10H13ClN2O2S/c11-6-1-2-8(10(12)13)9(3-6)16-5-7(15)4-14/h1-3,7,14-15H,4-5H2,(H3,12,13)
InChIKeyLFAFAACXOGSDLL-UHFFFAOYSA-N
XLogP1.07
TPSA90.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-Dihydroxypropylsulfanyl)-6-fluorobenzenecarboximidamide
CID 79015377
2-(2,3-Dihydroxypropylsulfanyl)-5-fluorobenzenecarboximidamide
CID 79682063
4-Chloro-2-(oxan-4-ylsulfanyl)benzenecarboximidamide
CID 55180612
5-Chloro-2-(2-hydroxyethylsulfanyl)benzenecarboximidamide
CID 62495105
2-Chloro-6-(2-hydroxyethylsulfanyl)benzenecarboximidamide
CID 62495701
2-Chloro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 62497551
2-Chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide
CID 62948890
3-Chloro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide
CID 63088593
2-Benzylsulfanyl-4-chlorobenzenecarboximidamide
CID 63092184
4-chloro-2-ethylsulfanyl-N'-hydroxybenzenecarboximidamide
CID 63092545
2-Butan-2-ylsulfanyl-4-chlorobenzenecarboximidamide
CID 63093545
4-Chloro-2-ethylsulfanylbenzenecarboximidamide
CID 63093546

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzenecarboximidamide?
The IUPAC name of 4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzenecarboximidamide (CID 79683366) is 4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cl)cc1SCC(O)CO.
What is the InChIKey of 4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzenecarboximidamide?
The InChIKey is LFAFAACXOGSDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S/c11-6-1-2-8(10(12)13)9(3-6)16-5-7(15)4-14/h1-3,7,14-15H,4-5H2,(H3,12,13).
What are the key properties of 4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzenecarboximidamide?
4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzenecarboximidamide has a molecular weight of 260.75 g/mol, XLogP of 1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 79683366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).