1-chloro-2-[2-(2-hydroxyethylsulfanyl)ethyl]guanidine

C5H12ClN3OS — CID 118327771

IUPAC1-chloro-2-[2-(2-hydroxyethylsulfanyl)ethyl]guanidine
SMILESN/C(=N\CCSCCO)NCl
InChIInChI=1S/C5H12ClN3OS/c6-9-5(7)8-1-3-11-4-2-10/h10H,1-4H2,(H3,7,8,9)
InChIKeyZCPWSBIVJYLZMB-UHFFFAOYSA-N
MW197.69 g/mol
LogP-0.23
Rot. Bonds5

About 1-chloro-2-[2-(2-hydroxyethylsulfanyl)ethyl]guanidine

1-chloro-2-[2-(2-hydroxyethylsulfanyl)ethyl]guanidine (PubChem CID 118327771) has the molecular formula C5H12ClN3OS and a molecular weight of 197.69 g/mol. Its IUPAC name is 1-chloro-2-[2-(2-hydroxyethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name1-chloro-2-[2-(2-hydroxyethylsulfanyl)ethyl]guanidine
PubChem CID118327771
Molecular FormulaC5H12ClN3OS
Molecular Weight197.69 g/mol
Exact Mass197.04
IUPAC Name1-chloro-2-[2-(2-hydroxyethylsulfanyl)ethyl]guanidine
SMILESN/C(=N\CCSCCO)NCl
InChIInChI=1S/C5H12ClN3OS/c6-9-5(7)8-1-3-11-4-2-10/h10H,1-4H2,(H3,7,8,9)
InChIKeyZCPWSBIVJYLZMB-UHFFFAOYSA-N
XLogP-0.23
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2-(2-hydroxyethylsulfanyl)ethyl]guanidine?
The IUPAC name of 1-chloro-2-[2-(2-hydroxyethylsulfanyl)ethyl]guanidine (CID 118327771) is 1-chloro-2-[2-(2-hydroxyethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 1-chloro-2-[2-(2-hydroxyethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 1-chloro-2-[2-(2-hydroxyethylsulfanyl)ethyl]guanidine is N/C(=N\CCSCCO)NCl.
What is the InChIKey of 1-chloro-2-[2-(2-hydroxyethylsulfanyl)ethyl]guanidine?
The InChIKey is ZCPWSBIVJYLZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClN3OS/c6-9-5(7)8-1-3-11-4-2-10/h10H,1-4H2,(H3,7,8,9).
What are the key properties of 1-chloro-2-[2-(2-hydroxyethylsulfanyl)ethyl]guanidine?
1-chloro-2-[2-(2-hydroxyethylsulfanyl)ethyl]guanidine has a molecular weight of 197.69 g/mol, XLogP of -0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[2-(2-hydroxyethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 118327771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).