2-aminosulfanyl-3,3,3-trifluoropropane-1,2-diol

C3H6F3NO2S — CID 150352045

IUPAC2-aminosulfanyl-3,3,3-trifluoropropane-1,2-diol
SMILESNSC(O)(CO)C(F)(F)F
InChIInChI=1S/C3H6F3NO2S/c4-3(5,6)2(9,1-8)10-7/h8-9H,1,7H2
InChIKeyGTYACLCCYKLZII-UHFFFAOYSA-N
MW177.15 g/mol
LogP-0.16
Rot. Bonds2

About 2-aminosulfanyl-3,3,3-trifluoropropane-1,2-diol

2-aminosulfanyl-3,3,3-trifluoropropane-1,2-diol (PubChem CID 150352045) has the molecular formula C3H6F3NO2S and a molecular weight of 177.15 g/mol. Its IUPAC name is 2-aminosulfanyl-3,3,3-trifluoropropane-1,2-diol.

Molecular Properties

Compound Name2-aminosulfanyl-3,3,3-trifluoropropane-1,2-diol
PubChem CID150352045
Molecular FormulaC3H6F3NO2S
Molecular Weight177.15 g/mol
Exact Mass177.01
IUPAC Name2-aminosulfanyl-3,3,3-trifluoropropane-1,2-diol
SMILESNSC(O)(CO)C(F)(F)F
InChIInChI=1S/C3H6F3NO2S/c4-3(5,6)2(9,1-8)10-7/h8-9H,1,7H2
InChIKeyGTYACLCCYKLZII-UHFFFAOYSA-N
XLogP-0.16
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.15
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminosulfanyl-3,3,3-trifluoropropane-1,2-diol?
The IUPAC name of 2-aminosulfanyl-3,3,3-trifluoropropane-1,2-diol (CID 150352045) is 2-aminosulfanyl-3,3,3-trifluoropropane-1,2-diol.
What is the SMILES notation for 2-aminosulfanyl-3,3,3-trifluoropropane-1,2-diol?
The canonical SMILES for 2-aminosulfanyl-3,3,3-trifluoropropane-1,2-diol is NSC(O)(CO)C(F)(F)F.
What is the InChIKey of 2-aminosulfanyl-3,3,3-trifluoropropane-1,2-diol?
The InChIKey is GTYACLCCYKLZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6F3NO2S/c4-3(5,6)2(9,1-8)10-7/h8-9H,1,7H2.
What are the key properties of 2-aminosulfanyl-3,3,3-trifluoropropane-1,2-diol?
2-aminosulfanyl-3,3,3-trifluoropropane-1,2-diol has a molecular weight of 177.15 g/mol, XLogP of -0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminosulfanyl-3,3,3-trifluoropropane-1,2-diol is sourced from PubChem (CID 150352045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).