(1Z,3Z)-2-methyl-8-pyrrolidin-1-ylocta-1,3-diene-1-thiol

C13H23NS — CID 135225424

IUPAC(1Z,3Z)-2-methyl-8-pyrrolidin-1-ylocta-1,3-diene-1-thiol
SMILESCC(/C=C\CCCCN1CCCC1)=C/S
InChIInChI=1S/C13H23NS/c1-13(12-15)8-4-2-3-5-9-14-10-6-7-11-14/h4,8,12,15H,2-3,5-7,9-11H2,1H3/b8-4-,13-12-
InChIKeyNSXOGLBSOBEWFY-BELCGLOLSA-N
MW225.40 g/mol
LogP3.64
Rot. Bonds6

About (1Z,3Z)-2-methyl-8-pyrrolidin-1-ylocta-1,3-diene-1-thiol

(1Z,3Z)-2-methyl-8-pyrrolidin-1-ylocta-1,3-diene-1-thiol (PubChem CID 135225424) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is (1Z,3Z)-2-methyl-8-pyrrolidin-1-ylocta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1Z,3Z)-2-methyl-8-pyrrolidin-1-ylocta-1,3-diene-1-thiol
PubChem CID135225424
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name(1Z,3Z)-2-methyl-8-pyrrolidin-1-ylocta-1,3-diene-1-thiol
SMILESCC(/C=C\CCCCN1CCCC1)=C/S
InChIInChI=1S/C13H23NS/c1-13(12-15)8-4-2-3-5-9-14-10-6-7-11-14/h4,8,12,15H,2-3,5-7,9-11H2,1H3/b8-4-,13-12-
InChIKeyNSXOGLBSOBEWFY-BELCGLOLSA-N
XLogP3.64
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-2-methyl-8-pyrrolidin-1-ylocta-1,3-diene-1-thiol?
The IUPAC name of (1Z,3Z)-2-methyl-8-pyrrolidin-1-ylocta-1,3-diene-1-thiol (CID 135225424) is (1Z,3Z)-2-methyl-8-pyrrolidin-1-ylocta-1,3-diene-1-thiol.
What is the SMILES notation for (1Z,3Z)-2-methyl-8-pyrrolidin-1-ylocta-1,3-diene-1-thiol?
The canonical SMILES for (1Z,3Z)-2-methyl-8-pyrrolidin-1-ylocta-1,3-diene-1-thiol is CC(/C=C\CCCCN1CCCC1)=C/S.
What is the InChIKey of (1Z,3Z)-2-methyl-8-pyrrolidin-1-ylocta-1,3-diene-1-thiol?
The InChIKey is NSXOGLBSOBEWFY-BELCGLOLSA-N. The full InChI is InChI=1S/C13H23NS/c1-13(12-15)8-4-2-3-5-9-14-10-6-7-11-14/h4,8,12,15H,2-3,5-7,9-11H2,1H3/b8-4-,13-12-.
What are the key properties of (1Z,3Z)-2-methyl-8-pyrrolidin-1-ylocta-1,3-diene-1-thiol?
(1Z,3Z)-2-methyl-8-pyrrolidin-1-ylocta-1,3-diene-1-thiol has a molecular weight of 225.40 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-2-methyl-8-pyrrolidin-1-ylocta-1,3-diene-1-thiol is sourced from PubChem (CID 135225424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).