2-(6-hydroxyhexyl)-1-(2-sulfanylethyl)guanidine

C9H21N3OS — CID 71568714

IUPAC2-(6-hydroxyhexyl)-1-(2-sulfanylethyl)guanidine
SMILESN/C(=N\CCCCCCO)NCCS
InChIInChI=1S/C9H21N3OS/c10-9(12-6-8-14)11-5-3-1-2-4-7-13/h13-14H,1-8H2,(H3,10,11,12)
InChIKeyKXODPMNWUHFZKX-UHFFFAOYSA-N
MW219.35 g/mol
LogP0.37
Rot. Bonds8

About 2-(6-hydroxyhexyl)-1-(2-sulfanylethyl)guanidine

2-(6-hydroxyhexyl)-1-(2-sulfanylethyl)guanidine (PubChem CID 71568714) has the molecular formula C9H21N3OS and a molecular weight of 219.35 g/mol. Its IUPAC name is 2-(6-hydroxyhexyl)-1-(2-sulfanylethyl)guanidine.

Molecular Properties

Compound Name2-(6-hydroxyhexyl)-1-(2-sulfanylethyl)guanidine
PubChem CID71568714
Molecular FormulaC9H21N3OS
Molecular Weight219.35 g/mol
Exact Mass219.14
IUPAC Name2-(6-hydroxyhexyl)-1-(2-sulfanylethyl)guanidine
SMILESN/C(=N\CCCCCCO)NCCS
InChIInChI=1S/C9H21N3OS/c10-9(12-6-8-14)11-5-3-1-2-4-7-13/h13-14H,1-8H2,(H3,10,11,12)
InChIKeyKXODPMNWUHFZKX-UHFFFAOYSA-N
XLogP0.37
TPSA70.64 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 50.37
H-Bond Donors ≤ 54
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxyhexyl)-1-(2-sulfanylethyl)guanidine?
The IUPAC name of 2-(6-hydroxyhexyl)-1-(2-sulfanylethyl)guanidine (CID 71568714) is 2-(6-hydroxyhexyl)-1-(2-sulfanylethyl)guanidine.
What is the SMILES notation for 2-(6-hydroxyhexyl)-1-(2-sulfanylethyl)guanidine?
The canonical SMILES for 2-(6-hydroxyhexyl)-1-(2-sulfanylethyl)guanidine is N/C(=N\CCCCCCO)NCCS.
What is the InChIKey of 2-(6-hydroxyhexyl)-1-(2-sulfanylethyl)guanidine?
The InChIKey is KXODPMNWUHFZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3OS/c10-9(12-6-8-14)11-5-3-1-2-4-7-13/h13-14H,1-8H2,(H3,10,11,12).
What are the key properties of 2-(6-hydroxyhexyl)-1-(2-sulfanylethyl)guanidine?
2-(6-hydroxyhexyl)-1-(2-sulfanylethyl)guanidine has a molecular weight of 219.35 g/mol, XLogP of 0.37, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxyhexyl)-1-(2-sulfanylethyl)guanidine is sourced from PubChem (CID 71568714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).