2-(1-methylpyrrolidin-3-yl)propane-2-thiol

C8H17NS — CID 116866670

IUPAC2-(1-methylpyrrolidin-3-yl)propane-2-thiol
SMILESCN1CCC(C(C)(C)S)C1
InChIInChI=1S/C8H17NS/c1-8(2,10)7-4-5-9(3)6-7/h7,10H,4-6H2,1-3H3
InChIKeyWOXMQFCBQXFIIL-UHFFFAOYSA-N
MW159.30 g/mol
LogP1.65
Rot. Bonds1

About 2-(1-methylpyrrolidin-3-yl)propane-2-thiol

2-(1-methylpyrrolidin-3-yl)propane-2-thiol (PubChem CID 116866670) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-3-yl)propane-2-thiol.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-3-yl)propane-2-thiol
PubChem CID116866670
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name2-(1-methylpyrrolidin-3-yl)propane-2-thiol
SMILESCN1CCC(C(C)(C)S)C1
InChIInChI=1S/C8H17NS/c1-8(2,10)7-4-5-9(3)6-7/h7,10H,4-6H2,1-3H3
InChIKeyWOXMQFCBQXFIIL-UHFFFAOYSA-N
XLogP1.65
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-tert-butyl-1-methylpyrrolidine
CID 58837566
ethane;2-(1-methylpyrrolidin-3-yl)propan-2-ol
CID 166075678
2-[(3R)-1-methylpyrrolidin-3-yl]propan-2-amine
CID 59033358
1-methyl-3-(2-methylbutan-2-yl)pyrrolidine
CID 129106499
ethane;1-methyl-3-(trifluoromethyl)pyrrolidine
CID 177172924
O-[2-(1-methylpyrrolidin-3-yl)propan-2-yl]hydroxylamine
CID 117104630
1-methyl-3-(5-methylnonan-5-yl)pyrrolidine
CID 170333732
(3S)-3-tert-butyl-1-methylpiperidine
CID 129190972
2-tert-butyl-1-methylpiperidine;3-tert-butyl-1-methylpyrrolidine
CID 156743098
2-methyl-2-(1-methylpiperidin-3-yl)propane-1-thiol
CID 116866531
3-fluoro-N-methyl-3-(1-methylpyrrolidin-3-yl)butan-1-amine
CID 105443320
3-[5-(3,3-difluorocyclobutyl)-2,5-dimethylhexan-2-yl]-1-methylpyrrolidine
CID 139475194

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolidin-3-yl)propane-2-thiol?
The IUPAC name of 2-(1-methylpyrrolidin-3-yl)propane-2-thiol (CID 116866670) is 2-(1-methylpyrrolidin-3-yl)propane-2-thiol.
What is the SMILES notation for 2-(1-methylpyrrolidin-3-yl)propane-2-thiol?
The canonical SMILES for 2-(1-methylpyrrolidin-3-yl)propane-2-thiol is CN1CCC(C(C)(C)S)C1.
What is the InChIKey of 2-(1-methylpyrrolidin-3-yl)propane-2-thiol?
The InChIKey is WOXMQFCBQXFIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-8(2,10)7-4-5-9(3)6-7/h7,10H,4-6H2,1-3H3.
What are the key properties of 2-(1-methylpyrrolidin-3-yl)propane-2-thiol?
2-(1-methylpyrrolidin-3-yl)propane-2-thiol has a molecular weight of 159.30 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-3-yl)propane-2-thiol is sourced from PubChem (CID 116866670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).