9-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]nonane-1-thiol

C16H34N2S — CID 105344263

IUPAC9-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]nonane-1-thiol
SMILESCC1CN(CCCCCCCCCS)CC1N(C)C
InChIInChI=1S/C16H34N2S/c1-15-13-18(14-16(15)17(2)3)11-9-7-5-4-6-8-10-12-19/h15-16,19H,4-14H2,1-3H3
InChIKeyQZBWJJSCKKFAOG-UHFFFAOYSA-N
MW286.53 g/mol
LogP3.53
Rot. Bonds10

About 9-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]nonane-1-thiol

9-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]nonane-1-thiol (PubChem CID 105344263) has the molecular formula C16H34N2S and a molecular weight of 286.53 g/mol. Its IUPAC name is 9-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]nonane-1-thiol.

Molecular Properties

Compound Name9-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]nonane-1-thiol
PubChem CID105344263
Molecular FormulaC16H34N2S
Molecular Weight286.53 g/mol
Exact Mass286.24
IUPAC Name9-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]nonane-1-thiol
SMILESCC1CN(CCCCCCCCCS)CC1N(C)C
InChIInChI=1S/C16H34N2S/c1-15-13-18(14-16(15)17(2)3)11-9-7-5-4-6-8-10-12-19/h15-16,19H,4-14H2,1-3H3
InChIKeyQZBWJJSCKKFAOG-UHFFFAOYSA-N
XLogP3.53
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[[2-[(Dimethylamino)methyl]pyrrolidin-1-yl]methyl]pentane-1-thiol
CID 80007403
2-[[2-[(Dimethylamino)methyl]pyrrolidin-1-yl]methyl]-2-propylpentane-1-thiol
CID 80007832
2-[[2-[(Dimethylamino)methyl]pyrrolidin-1-yl]methyl]butane-1-thiol
CID 80007973
3-[2-[(Dimethylamino)methyl]pyrrolidin-1-yl]-2-methylpropane-1-thiol
CID 80008112
5-[2-[(Dimethylamino)methyl]pyrrolidin-1-yl]-3-methylpentane-1-thiol
CID 80008250
2-[[2-[(Dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-methylbutane-1-thiol
CID 80008392
3-Methyl-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]pentane-1-thiol
CID 80015348
3-Methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]butane-1-thiol
CID 80015469
2-[[(1-Ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-2-propylpentane-1-thiol
CID 80015473
2-[[(1-Ethylpyrrolidin-2-yl)methyl-methylamino]methyl]butane-1-thiol
CID 80015722
3-[(1-Ethylpyrrolidin-2-yl)methyl-methylamino]-2-methylpropane-1-thiol
CID 80015844
5-[(1-Ethylpyrrolidin-2-yl)methyl-methylamino]-3-methylpentane-1-thiol
CID 80016087

Frequently Asked Questions

What is the IUPAC name of 9-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]nonane-1-thiol?
The IUPAC name of 9-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]nonane-1-thiol (CID 105344263) is 9-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]nonane-1-thiol.
What is the SMILES notation for 9-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]nonane-1-thiol?
The canonical SMILES for 9-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]nonane-1-thiol is CC1CN(CCCCCCCCCS)CC1N(C)C.
What is the InChIKey of 9-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]nonane-1-thiol?
The InChIKey is QZBWJJSCKKFAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2S/c1-15-13-18(14-16(15)17(2)3)11-9-7-5-4-6-8-10-12-19/h15-16,19H,4-14H2,1-3H3.
What are the key properties of 9-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]nonane-1-thiol?
9-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]nonane-1-thiol has a molecular weight of 286.53 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]nonane-1-thiol is sourced from PubChem (CID 105344263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).