6-(aminomethyl)-5-ethenyl-6-methyl-2,3-dihydropyran-4-thiol

C9H15NOS — CID 142603340

IUPAC6-(aminomethyl)-5-ethenyl-6-methyl-2,3-dihydropyran-4-thiol
SMILESC=CC1=C(S)CCOC1(C)CN
InChIInChI=1S/C9H15NOS/c1-3-7-8(12)4-5-11-9(7,2)6-10/h3,12H,1,4-6,10H2,2H3
InChIKeyBFYRGXVFJMOFRW-UHFFFAOYSA-N
MW185.29 g/mol
LogP1.49
Rot. Bonds2

About 6-(aminomethyl)-5-ethenyl-6-methyl-2,3-dihydropyran-4-thiol

6-(aminomethyl)-5-ethenyl-6-methyl-2,3-dihydropyran-4-thiol (PubChem CID 142603340) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is 6-(aminomethyl)-5-ethenyl-6-methyl-2,3-dihydropyran-4-thiol.

Molecular Properties

Compound Name6-(aminomethyl)-5-ethenyl-6-methyl-2,3-dihydropyran-4-thiol
PubChem CID142603340
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name6-(aminomethyl)-5-ethenyl-6-methyl-2,3-dihydropyran-4-thiol
SMILESC=CC1=C(S)CCOC1(C)CN
InChIInChI=1S/C9H15NOS/c1-3-7-8(12)4-5-11-9(7,2)6-10/h3,12H,1,4-6,10H2,2H3
InChIKeyBFYRGXVFJMOFRW-UHFFFAOYSA-N
XLogP1.49
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-5-ethenyl-6-methyl-2,3-dihydropyran-4-thiol?
The IUPAC name of 6-(aminomethyl)-5-ethenyl-6-methyl-2,3-dihydropyran-4-thiol (CID 142603340) is 6-(aminomethyl)-5-ethenyl-6-methyl-2,3-dihydropyran-4-thiol.
What is the SMILES notation for 6-(aminomethyl)-5-ethenyl-6-methyl-2,3-dihydropyran-4-thiol?
The canonical SMILES for 6-(aminomethyl)-5-ethenyl-6-methyl-2,3-dihydropyran-4-thiol is C=CC1=C(S)CCOC1(C)CN.
What is the InChIKey of 6-(aminomethyl)-5-ethenyl-6-methyl-2,3-dihydropyran-4-thiol?
The InChIKey is BFYRGXVFJMOFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-3-7-8(12)4-5-11-9(7,2)6-10/h3,12H,1,4-6,10H2,2H3.
What are the key properties of 6-(aminomethyl)-5-ethenyl-6-methyl-2,3-dihydropyran-4-thiol?
6-(aminomethyl)-5-ethenyl-6-methyl-2,3-dihydropyran-4-thiol has a molecular weight of 185.29 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-5-ethenyl-6-methyl-2,3-dihydropyran-4-thiol is sourced from PubChem (CID 142603340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).