ethane;(4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol

C9H16F3N3S2 — CID 143770361

IUPACethane;(4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol
SMILESCC.Cc1cnn(C(S)SCCC(F)(F)F)n1
InChIInChI=1S/C7H10F3N3S2.C2H6/c1-5-4-11-13(12-5)6(14)15-3-2-7(8,9)10;1-2/h4,6,14H,2-3H2,1H3;1-2H3
InChIKeyFKEVCDDXEHFYEP-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.68
Rot. Bonds4

About ethane;(4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol

ethane;(4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol (PubChem CID 143770361) has the molecular formula C9H16F3N3S2 and a molecular weight of 287.38 g/mol. Its IUPAC name is ethane;(4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol.

Molecular Properties

Compound Nameethane;(4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol
PubChem CID143770361
Molecular FormulaC9H16F3N3S2
Molecular Weight287.38 g/mol
Exact Mass287.07
IUPAC Nameethane;(4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol
SMILESCC.Cc1cnn(C(S)SCCC(F)(F)F)n1
InChIInChI=1S/C7H10F3N3S2.C2H6/c1-5-4-11-13(12-5)6(14)15-3-2-7(8,9)10;1-2/h4,6,14H,2-3H2,1H3;1-2H3
InChIKeyFKEVCDDXEHFYEP-UHFFFAOYSA-N
XLogP3.68
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(4-Methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol
CID 143770362
Butyl-dimethyl-(4-methyltriazol-1-yl)-lambda4-sulfane
CID 123563081
4-(Tert-butylsulfanylmethyl)-2-methyltriazole
CID 126996501
2-Methyl-4-(methylsulfanylmethyl)triazole
CID 130658803

Frequently Asked Questions

What is the IUPAC name of ethane;(4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol?
The IUPAC name of ethane;(4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol (CID 143770361) is ethane;(4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol.
What is the SMILES notation for ethane;(4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol?
The canonical SMILES for ethane;(4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol is CC.Cc1cnn(C(S)SCCC(F)(F)F)n1.
What is the InChIKey of ethane;(4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol?
The InChIKey is FKEVCDDXEHFYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S2.C2H6/c1-5-4-11-13(12-5)6(14)15-3-2-7(8,9)10;1-2/h4,6,14H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;(4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol?
ethane;(4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol has a molecular weight of 287.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol is sourced from PubChem (CID 143770361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).