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

C13H27N3OS — CID 111908031

IUPAC1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine
SMILESCCN/C(=N\CC1(O)CCSC1)NCCC(C)C
InChIInChI=1S/C13H27N3OS/c1-4-14-12(15-7-5-11(2)3)16-9-13(17)6-8-18-10-13/h11,17H,4-10H2,1-3H3,(H2,14,15,16)
InChIKeyLHUGDECOOFRCKK-UHFFFAOYSA-N
MW273.45 g/mol
LogP1.46
Rot. Bonds6

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

1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine (PubChem CID 111908031) has the molecular formula C13H27N3OS and a molecular weight of 273.45 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine
PubChem CID111908031
Molecular FormulaC13H27N3OS
Molecular Weight273.45 g/mol
Exact Mass273.19
IUPAC Name1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine
SMILESCCN/C(=N\CC1(O)CCSC1)NCCC(C)C
InChIInChI=1S/C13H27N3OS/c1-4-14-12(15-7-5-11(2)3)16-9-13(17)6-8-18-10-13/h11,17H,4-10H2,1-3H3,(H2,14,15,16)
InChIKeyLHUGDECOOFRCKK-UHFFFAOYSA-N
XLogP1.46
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 51.46
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 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine (CID 111908031) is 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine is CCN/C(=N\CC1(O)CCSC1)NCCC(C)C.
What is the InChIKey of 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine?
The InChIKey is LHUGDECOOFRCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS/c1-4-14-12(15-7-5-11(2)3)16-9-13(17)6-8-18-10-13/h11,17H,4-10H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine?
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine has a molecular weight of 273.45 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine is sourced from PubChem (CID 111908031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).