9-(2-methylpyrrolidin-1-yl)nonane-1-thiol

C14H29NS — CID 105343993

IUPAC9-(2-methylpyrrolidin-1-yl)nonane-1-thiol
SMILESCC1CCCN1CCCCCCCCCS
InChIInChI=1S/C14H29NS/c1-14-10-9-12-15(14)11-7-5-3-2-4-6-8-13-16/h14,16H,2-13H2,1H3
InChIKeyZXQDZMLDDAHFLA-UHFFFAOYSA-N
MW243.46 g/mol
LogP4.13
Rot. Bonds9

About 9-(2-methylpyrrolidin-1-yl)nonane-1-thiol

9-(2-methylpyrrolidin-1-yl)nonane-1-thiol (PubChem CID 105343993) has the molecular formula C14H29NS and a molecular weight of 243.46 g/mol. Its IUPAC name is 9-(2-methylpyrrolidin-1-yl)nonane-1-thiol.

Molecular Properties

Compound Name9-(2-methylpyrrolidin-1-yl)nonane-1-thiol
PubChem CID105343993
Molecular FormulaC14H29NS
Molecular Weight243.46 g/mol
Exact Mass243.20
IUPAC Name9-(2-methylpyrrolidin-1-yl)nonane-1-thiol
SMILESCC1CCCN1CCCCCCCCCS
InChIInChI=1S/C14H29NS/c1-14-10-9-12-15(14)11-7-5-3-2-4-6-8-13-16/h14,16H,2-13H2,1H3
InChIKeyZXQDZMLDDAHFLA-UHFFFAOYSA-N
XLogP4.13
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.46
LogP ≤ 54.13
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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Related Compounds

1-(5-chloropentyl)-2-methylpyrrolidine
CID 61288938
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol
CID 102729068
5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentane-1-thiol
CID 102729051
6-[(2R)-2-methylpyrrolidin-1-yl]hexanoic acid
CID 174674444
1-butyl-2-methylpyrrolidine;hydrobromide
CID 174642317
9-(2,4-dimethylpiperazin-1-yl)nonane-1-thiol
CID 114086760
1-(3-bromopropyl)-2-methylpyrrolidine;hydrobromide
CID 77189705
2-methyl-1-pentylazepane
CID 134994557
1,3-bis[3-[(2S)-2-methylpyrrolidin-1-yl]propyl]imidazolidine
CID 69468960
1-heptyl-2-methylpyrrolidine;methanesulfonic acid
CID 175584058
6-(2-propylpiperidin-1-yl)hexane-1-thiol
CID 83057539
2-methyl-1-(5-methylhexyl)piperidine
CID 142939607

Frequently Asked Questions

What is the IUPAC name of 9-(2-methylpyrrolidin-1-yl)nonane-1-thiol?
The IUPAC name of 9-(2-methylpyrrolidin-1-yl)nonane-1-thiol (CID 105343993) is 9-(2-methylpyrrolidin-1-yl)nonane-1-thiol.
What is the SMILES notation for 9-(2-methylpyrrolidin-1-yl)nonane-1-thiol?
The canonical SMILES for 9-(2-methylpyrrolidin-1-yl)nonane-1-thiol is CC1CCCN1CCCCCCCCCS.
What is the InChIKey of 9-(2-methylpyrrolidin-1-yl)nonane-1-thiol?
The InChIKey is ZXQDZMLDDAHFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NS/c1-14-10-9-12-15(14)11-7-5-3-2-4-6-8-13-16/h14,16H,2-13H2,1H3.
What are the key properties of 9-(2-methylpyrrolidin-1-yl)nonane-1-thiol?
9-(2-methylpyrrolidin-1-yl)nonane-1-thiol has a molecular weight of 243.46 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylpyrrolidin-1-yl)nonane-1-thiol is sourced from PubChem (CID 105343993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).