5-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypentane-2-thiol

C13H27NOS — CID 167243371

IUPAC5-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypentane-2-thiol
SMILESCC(C)CN1CC[C@H](OCCCC(C)S)C1
InChIInChI=1S/C13H27NOS/c1-11(2)9-14-7-6-13(10-14)15-8-4-5-12(3)16/h11-13,16H,4-10H2,1-3H3/t12?,13-/m0/s1
InChIKeyMSNWLZNKHWRQEQ-ABLWVSNPSA-N
MW245.43 g/mol
LogP2.83
Rot. Bonds7

About 5-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypentane-2-thiol

5-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypentane-2-thiol (PubChem CID 167243371) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 5-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypentane-2-thiol.

Molecular Properties

Compound Name5-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypentane-2-thiol
PubChem CID167243371
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name5-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypentane-2-thiol
SMILESCC(C)CN1CC[C@H](OCCCC(C)S)C1
InChIInChI=1S/C13H27NOS/c1-11(2)9-14-7-6-13(10-14)15-8-4-5-12(3)16/h11-13,16H,4-10H2,1-3H3/t12?,13-/m0/s1
InChIKeyMSNWLZNKHWRQEQ-ABLWVSNPSA-N
XLogP2.83
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.83
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

N,N-dimethyl-3-[1-(2-methylpropyl)piperidin-4-yl]oxypropan-1-amine
CID 169214901
N-methyl-4-[1-(2-methylpropyl)piperidin-4-yl]oxybutan-1-amine
CID 155455465
1-[3-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypropyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 167386719
methane;N-methyl-3-[1-(2-methylpropyl)piperidin-4-yl]oxy-N-propan-2-ylpropan-1-amine
CID 167687218
3-pentoxy-1-pentylpyrrolidine
CID 67812349
1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]propane-2-thiol
CID 166733114
(3R)-1-(3-methylbutan-2-yl)-3-(4-methylpentoxy)pyrrolidine
CID 170062284
1-[2-(disulfanyl)propyl]-4-[1-(2-methylpropyl)piperidin-4-yl]oxypiperidine
CID 170250064
4-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-(2-methylpropyl)piperidine
CID 166035331
3-benzhydryloxy-1-(2-methylpropyl)pyrrolidine
CID 3025364
3-chloro-1-(2-methylpropyl)pyrrolidine
CID 19819767
4-butoxy-1-(5-methylhexyl)piperidine
CID 156530555

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypentane-2-thiol?
The IUPAC name of 5-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypentane-2-thiol (CID 167243371) is 5-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypentane-2-thiol.
What is the SMILES notation for 5-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypentane-2-thiol?
The canonical SMILES for 5-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypentane-2-thiol is CC(C)CN1CC[C@H](OCCCC(C)S)C1.
What is the InChIKey of 5-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypentane-2-thiol?
The InChIKey is MSNWLZNKHWRQEQ-ABLWVSNPSA-N. The full InChI is InChI=1S/C13H27NOS/c1-11(2)9-14-7-6-13(10-14)15-8-4-5-12(3)16/h11-13,16H,4-10H2,1-3H3/t12?,13-/m0/s1.
What are the key properties of 5-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypentane-2-thiol?
5-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypentane-2-thiol has a molecular weight of 245.43 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypentane-2-thiol is sourced from PubChem (CID 167243371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).