(3,3-difluoropyrrolidin-1-yl)methanethiol

C5H9F2NS — CID 116991592

IUPAC(3,3-difluoropyrrolidin-1-yl)methanethiol
SMILESFC1(F)CCN(CS)C1
InChIInChI=1S/C5H9F2NS/c6-5(7)1-2-8(3-5)4-9/h9H,1-4H2
InChIKeyIIDHHTLWRQYWQK-UHFFFAOYSA-N
MW153.20 g/mol
LogP1.21
Rot. Bonds1

About (3,3-difluoropyrrolidin-1-yl)methanethiol

(3,3-difluoropyrrolidin-1-yl)methanethiol (PubChem CID 116991592) has the molecular formula C5H9F2NS and a molecular weight of 153.20 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)methanethiol.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)methanethiol
PubChem CID116991592
Molecular FormulaC5H9F2NS
Molecular Weight153.20 g/mol
Exact Mass153.04
IUPAC Name(3,3-difluoropyrrolidin-1-yl)methanethiol
SMILESFC1(F)CCN(CS)C1
InChIInChI=1S/C5H9F2NS/c6-5(7)1-2-8(3-5)4-9/h9H,1-4H2
InChIKeyIIDHHTLWRQYWQK-UHFFFAOYSA-N
XLogP1.21
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3,3-difluoropyrrolidin-1-yl)methanethiol?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)methanethiol (CID 116991592) is (3,3-difluoropyrrolidin-1-yl)methanethiol.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)methanethiol?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)methanethiol is FC1(F)CCN(CS)C1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)methanethiol?
The InChIKey is IIDHHTLWRQYWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NS/c6-5(7)1-2-8(3-5)4-9/h9H,1-4H2.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)methanethiol?
(3,3-difluoropyrrolidin-1-yl)methanethiol has a molecular weight of 153.20 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)methanethiol is sourced from PubChem (CID 116991592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).