9-(1-methylpyrrolidin-1-ium-1-yl)nonane-1-thiol

C14H30NS+ — CID 118937449

IUPAC9-(1-methylpyrrolidin-1-ium-1-yl)nonane-1-thiol
SMILESC[N+]1(CCCCCCCCCS)CCCC1
InChIInChI=1S/C14H29NS/c1-15(12-8-9-13-15)11-7-5-3-2-4-6-10-14-16/h2-14H2,1H3/p+1
InChIKeyMLPSOJOKCZPIMT-UHFFFAOYSA-O
MW244.47 g/mol
LogP3.89
Rot. Bonds9

About 9-(1-methylpyrrolidin-1-ium-1-yl)nonane-1-thiol

9-(1-methylpyrrolidin-1-ium-1-yl)nonane-1-thiol (PubChem CID 118937449) has the molecular formula C14H30NS+ and a molecular weight of 244.47 g/mol. Its IUPAC name is 9-(1-methylpyrrolidin-1-ium-1-yl)nonane-1-thiol.

Molecular Properties

Compound Name9-(1-methylpyrrolidin-1-ium-1-yl)nonane-1-thiol
PubChem CID118937449
Molecular FormulaC14H30NS+
Molecular Weight244.47 g/mol
Exact Mass244.21
IUPAC Name9-(1-methylpyrrolidin-1-ium-1-yl)nonane-1-thiol
SMILESC[N+]1(CCCCCCCCCS)CCCC1
InChIInChI=1S/C14H29NS/c1-15(12-8-9-13-15)11-7-5-3-2-4-6-10-14-16/h2-14H2,1H3/p+1
InChIKeyMLPSOJOKCZPIMT-UHFFFAOYSA-O
XLogP3.89
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
CID 10650384
1-methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054
1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium bromide
CID 156595016
1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide
CID 156717813
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
2-(1-methylpiperidin-1-ium-1-yl)ethanethiol iodide
CID 2829655
10-(1-methylpiperidin-1-ium-1-yl)decan-1-ol
CID 89438831
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
4-(1-methylpyrrolidin-1-ium-1-yl)butan-1-ol
CID 68798681
1-methyl-1-undecylpyrrolidin-1-ium cyanide
CID 171570218
6-(1-methylpiperidin-1-ium-1-yl)hexan-1-ol bromide
CID 89439291
trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium;hydrate
CID 155068817

Frequently Asked Questions

What is the IUPAC name of 9-(1-methylpyrrolidin-1-ium-1-yl)nonane-1-thiol?
The IUPAC name of 9-(1-methylpyrrolidin-1-ium-1-yl)nonane-1-thiol (CID 118937449) is 9-(1-methylpyrrolidin-1-ium-1-yl)nonane-1-thiol.
What is the SMILES notation for 9-(1-methylpyrrolidin-1-ium-1-yl)nonane-1-thiol?
The canonical SMILES for 9-(1-methylpyrrolidin-1-ium-1-yl)nonane-1-thiol is C[N+]1(CCCCCCCCCS)CCCC1.
What is the InChIKey of 9-(1-methylpyrrolidin-1-ium-1-yl)nonane-1-thiol?
The InChIKey is MLPSOJOKCZPIMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H29NS/c1-15(12-8-9-13-15)11-7-5-3-2-4-6-10-14-16/h2-14H2,1H3/p+1.
What are the key properties of 9-(1-methylpyrrolidin-1-ium-1-yl)nonane-1-thiol?
9-(1-methylpyrrolidin-1-ium-1-yl)nonane-1-thiol has a molecular weight of 244.47 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-methylpyrrolidin-1-ium-1-yl)nonane-1-thiol is sourced from PubChem (CID 118937449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).