[2-(cyclooctatetraenyl)pyrrolidin-1-yl]methanethiol

C13H17NS — CID 123931862

IUPAC[2-(cyclooctatetraenyl)pyrrolidin-1-yl]methanethiol
SMILESSCN1CCCC1C1=CC=CC=CC=C1
InChIInChI=1S/C13H17NS/c15-11-14-10-6-9-13(14)12-7-4-2-1-3-5-8-12/h1-5,7-8,13,15H,6,9-11H2
InChIKeyYBHMWHKTAVPNTL-UHFFFAOYSA-N
MW219.35 g/mol
LogP2.95
Rot. Bonds2

About [2-(cyclooctatetraenyl)pyrrolidin-1-yl]methanethiol

[2-(cyclooctatetraenyl)pyrrolidin-1-yl]methanethiol (PubChem CID 123931862) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is [2-(cyclooctatetraenyl)pyrrolidin-1-yl]methanethiol.

Molecular Properties

Compound Name[2-(cyclooctatetraenyl)pyrrolidin-1-yl]methanethiol
PubChem CID123931862
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name[2-(cyclooctatetraenyl)pyrrolidin-1-yl]methanethiol
SMILESSCN1CCCC1C1=CC=CC=CC=C1
InChIInChI=1S/C13H17NS/c15-11-14-10-6-9-13(14)12-7-4-2-1-3-5-8-12/h1-5,7-8,13,15H,6,9-11H2
InChIKeyYBHMWHKTAVPNTL-UHFFFAOYSA-N
XLogP2.95
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 [2-(cyclooctatetraenyl)pyrrolidin-1-yl]methanethiol?
The IUPAC name of [2-(cyclooctatetraenyl)pyrrolidin-1-yl]methanethiol (CID 123931862) is [2-(cyclooctatetraenyl)pyrrolidin-1-yl]methanethiol.
What is the SMILES notation for [2-(cyclooctatetraenyl)pyrrolidin-1-yl]methanethiol?
The canonical SMILES for [2-(cyclooctatetraenyl)pyrrolidin-1-yl]methanethiol is SCN1CCCC1C1=CC=CC=CC=C1.
What is the InChIKey of [2-(cyclooctatetraenyl)pyrrolidin-1-yl]methanethiol?
The InChIKey is YBHMWHKTAVPNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c15-11-14-10-6-9-13(14)12-7-4-2-1-3-5-8-12/h1-5,7-8,13,15H,6,9-11H2.
What are the key properties of [2-(cyclooctatetraenyl)pyrrolidin-1-yl]methanethiol?
[2-(cyclooctatetraenyl)pyrrolidin-1-yl]methanethiol has a molecular weight of 219.35 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclooctatetraenyl)pyrrolidin-1-yl]methanethiol is sourced from PubChem (CID 123931862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).