11-pyrrol-1-ylundecane-1-thiol

C15H27NS — CID 19781340

IUPAC11-pyrrol-1-ylundecane-1-thiol
SMILESSCCCCCCCCCCCn1cccc1
InChIInChI=1S/C15H27NS/c17-15-11-7-5-3-1-2-4-6-8-12-16-13-9-10-14-16/h9-10,13-14,17H,1-8,11-12,15H2
InChIKeyJJDNIFVXOIKYCT-UHFFFAOYSA-N
MW253.45 g/mol
LogP4.93
Rot. Bonds11

About 11-pyrrol-1-ylundecane-1-thiol

11-pyrrol-1-ylundecane-1-thiol (PubChem CID 19781340) has the molecular formula C15H27NS and a molecular weight of 253.45 g/mol. Its IUPAC name is 11-pyrrol-1-ylundecane-1-thiol.

Molecular Properties

Compound Name11-pyrrol-1-ylundecane-1-thiol
PubChem CID19781340
Molecular FormulaC15H27NS
Molecular Weight253.45 g/mol
Exact Mass253.19
IUPAC Name11-pyrrol-1-ylundecane-1-thiol
SMILESSCCCCCCCCCCCn1cccc1
InChIInChI=1S/C15H27NS/c17-15-11-7-5-3-1-2-4-6-8-12-16-13-9-10-14-16/h9-10,13-14,17H,1-8,11-12,15H2
InChIKeyJJDNIFVXOIKYCT-UHFFFAOYSA-N
XLogP4.93
TPSA4.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.45
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-pyrrol-1-ylundecane-1-thiol?
The IUPAC name of 11-pyrrol-1-ylundecane-1-thiol (CID 19781340) is 11-pyrrol-1-ylundecane-1-thiol.
What is the SMILES notation for 11-pyrrol-1-ylundecane-1-thiol?
The canonical SMILES for 11-pyrrol-1-ylundecane-1-thiol is SCCCCCCCCCCCn1cccc1.
What is the InChIKey of 11-pyrrol-1-ylundecane-1-thiol?
The InChIKey is JJDNIFVXOIKYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NS/c17-15-11-7-5-3-1-2-4-6-8-12-16-13-9-10-14-16/h9-10,13-14,17H,1-8,11-12,15H2.
What are the key properties of 11-pyrrol-1-ylundecane-1-thiol?
11-pyrrol-1-ylundecane-1-thiol has a molecular weight of 253.45 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-pyrrol-1-ylundecane-1-thiol is sourced from PubChem (CID 19781340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).