1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide

C10H22IN3OS — CID 111601189

IUPAC1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CC1(O)CCSC1.I
InChIInChI=1S/C10H21N3OS.HI/c1-2-3-5-12-9(11)13-7-10(14)4-6-15-8-10;/h14H,2-8H2,1H3,(H3,11,12,13);1H
InChIKeyROCWDLUGHLRMJG-UHFFFAOYSA-N
MW359.28 g/mol
LogP1.18
Rot. Bonds5

About 1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide

1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111601189) has the molecular formula C10H22IN3OS and a molecular weight of 359.28 g/mol. Its IUPAC name is 1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111601189
Molecular FormulaC10H22IN3OS
Molecular Weight359.28 g/mol
Exact Mass359.05
IUPAC Name1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CC1(O)CCSC1.I
InChIInChI=1S/C10H21N3OS.HI/c1-2-3-5-12-9(11)13-7-10(14)4-6-15-8-10;/h14H,2-8H2,1H3,(H3,11,12,13);1H
InChIKeyROCWDLUGHLRMJG-UHFFFAOYSA-N
XLogP1.18
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 51.18
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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide (CID 111601189) is 1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide is CCCCN/C(N)=N/CC1(O)CCSC1.I.
What is the InChIKey of 1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is ROCWDLUGHLRMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3OS.HI/c1-2-3-5-12-9(11)13-7-10(14)4-6-15-8-10;/h14H,2-8H2,1H3,(H3,11,12,13);1H.
What are the key properties of 1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide?
1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 359.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111601189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).