1-[2-(sulfanylmethyl)pentyl]-3-(trifluoromethyl)pyrrolidin-3-ol

C11H20F3NOS — CID 112737809

IUPAC1-[2-(sulfanylmethyl)pentyl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCCCC(CS)CN1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C11H20F3NOS/c1-2-3-9(7-17)6-15-5-4-10(16,8-15)11(12,13)14/h9,16-17H,2-8H2,1H3
InChIKeyKPGJDDNVEWTGBY-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.33
Rot. Bonds5

About 1-[2-(sulfanylmethyl)pentyl]-3-(trifluoromethyl)pyrrolidin-3-ol

1-[2-(sulfanylmethyl)pentyl]-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 112737809) has the molecular formula C11H20F3NOS and a molecular weight of 271.35 g/mol. Its IUPAC name is 1-[2-(sulfanylmethyl)pentyl]-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-(sulfanylmethyl)pentyl]-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID112737809
Molecular FormulaC11H20F3NOS
Molecular Weight271.35 g/mol
Exact Mass271.12
IUPAC Name1-[2-(sulfanylmethyl)pentyl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCCCC(CS)CN1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C11H20F3NOS/c1-2-3-9(7-17)6-15-5-4-10(16,8-15)11(12,13)14/h9,16-17H,2-8H2,1H3
InChIKeyKPGJDDNVEWTGBY-UHFFFAOYSA-N
XLogP2.33
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(sulfanylmethyl)pentyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of 1-[2-(sulfanylmethyl)pentyl]-3-(trifluoromethyl)pyrrolidin-3-ol (CID 112737809) is 1-[2-(sulfanylmethyl)pentyl]-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-(sulfanylmethyl)pentyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-[2-(sulfanylmethyl)pentyl]-3-(trifluoromethyl)pyrrolidin-3-ol is CCCC(CS)CN1CCC(O)(C(F)(F)F)C1.
What is the InChIKey of 1-[2-(sulfanylmethyl)pentyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is KPGJDDNVEWTGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NOS/c1-2-3-9(7-17)6-15-5-4-10(16,8-15)11(12,13)14/h9,16-17H,2-8H2,1H3.
What are the key properties of 1-[2-(sulfanylmethyl)pentyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
1-[2-(sulfanylmethyl)pentyl]-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 271.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(sulfanylmethyl)pentyl]-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 112737809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).