2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine

C11H23N3OS — CID 111601188

IUPAC2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine
SMILESCC(C)CCN/C(N)=N/CC1(O)CCSC1
InChIInChI=1S/C11H23N3OS/c1-9(2)3-5-13-10(12)14-7-11(15)4-6-16-8-11/h9,15H,3-8H2,1-2H3,(H3,12,13,14)
InChIKeySMUOOTDAXJVHQP-UHFFFAOYSA-N
MW245.39 g/mol
LogP0.80
Rot. Bonds5

About 2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine

2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine (PubChem CID 111601188) has the molecular formula C11H23N3OS and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine
PubChem CID111601188
Molecular FormulaC11H23N3OS
Molecular Weight245.39 g/mol
Exact Mass245.16
IUPAC Name2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine
SMILESCC(C)CCN/C(N)=N/CC1(O)CCSC1
InChIInChI=1S/C11H23N3OS/c1-9(2)3-5-13-10(12)14-7-11(15)4-6-16-8-11/h9,15H,3-8H2,1-2H3,(H3,12,13,14)
InChIKeySMUOOTDAXJVHQP-UHFFFAOYSA-N
XLogP0.80
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine?
The IUPAC name of 2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine (CID 111601188) is 2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine.
What is the SMILES notation for 2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine?
The canonical SMILES for 2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine is CC(C)CCN/C(N)=N/CC1(O)CCSC1.
What is the InChIKey of 2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine?
The InChIKey is SMUOOTDAXJVHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3OS/c1-9(2)3-5-13-10(12)14-7-11(15)4-6-16-8-11/h9,15H,3-8H2,1-2H3,(H3,12,13,14).
What are the key properties of 2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine?
2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine has a molecular weight of 245.39 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine is sourced from PubChem (CID 111601188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).