(1S)-1-(difluoromethoxy)ethanethiol

C3H6F2OS — CID 139365174

IUPAC(1S)-1-(difluoromethoxy)ethanethiol
SMILESC[C@H](S)OC(F)F
InChIInChI=1S/C3H6F2OS/c1-2(7)6-3(4)5/h2-3,7H,1H3/t2-/m0/s1
InChIKeyFAPJGZRHNFDOSP-REOHCLBHSA-N
MW128.14 g/mol
LogP1.50
Rot. Bonds2

About (1S)-1-(difluoromethoxy)ethanethiol

(1S)-1-(difluoromethoxy)ethanethiol (PubChem CID 139365174) has the molecular formula C3H6F2OS and a molecular weight of 128.14 g/mol. Its IUPAC name is (1S)-1-(difluoromethoxy)ethanethiol.

Molecular Properties

Compound Name(1S)-1-(difluoromethoxy)ethanethiol
PubChem CID139365174
Molecular FormulaC3H6F2OS
Molecular Weight128.14 g/mol
Exact Mass128.01
IUPAC Name(1S)-1-(difluoromethoxy)ethanethiol
SMILESC[C@H](S)OC(F)F
InChIInChI=1S/C3H6F2OS/c1-2(7)6-3(4)5/h2-3,7H,1H3/t2-/m0/s1
InChIKeyFAPJGZRHNFDOSP-REOHCLBHSA-N
XLogP1.50
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.14
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(difluoromethoxy)ethanethiol?
The IUPAC name of (1S)-1-(difluoromethoxy)ethanethiol (CID 139365174) is (1S)-1-(difluoromethoxy)ethanethiol.
What is the SMILES notation for (1S)-1-(difluoromethoxy)ethanethiol?
The canonical SMILES for (1S)-1-(difluoromethoxy)ethanethiol is C[C@H](S)OC(F)F.
What is the InChIKey of (1S)-1-(difluoromethoxy)ethanethiol?
The InChIKey is FAPJGZRHNFDOSP-REOHCLBHSA-N. The full InChI is InChI=1S/C3H6F2OS/c1-2(7)6-3(4)5/h2-3,7H,1H3/t2-/m0/s1.
What are the key properties of (1S)-1-(difluoromethoxy)ethanethiol?
(1S)-1-(difluoromethoxy)ethanethiol has a molecular weight of 128.14 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(difluoromethoxy)ethanethiol is sourced from PubChem (CID 139365174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).