S-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl] chloromethanethioate

C9ClF12NOS5 — CID 13155890

IUPACS-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl] chloromethanethioate
SMILESO=C(Cl)Sn1c(SC(F)(F)F)c(SC(F)(F)F)c(SC(F)(F)F)c1SC(F)(F)F
InChIInChI=1S/C9ClF12NOS5/c10-5(24)29-23-3(27-8(17,18)19)1(25-6(11,12)13)2(26-7(14,15)16)4(23)28-9(20,21)22
InChIKeyMQTBTSDHSUGUPG-UHFFFAOYSA-N
MW561.87 g/mol
LogP8.79
Rot. Bonds5

About S-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl] chloromethanethioate

S-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl] chloromethanethioate (PubChem CID 13155890) has the molecular formula C9ClF12NOS5 and a molecular weight of 561.87 g/mol. Its IUPAC name is S-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl] chloromethanethioate.

Molecular Properties

Compound NameS-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl] chloromethanethioate
PubChem CID13155890
Molecular FormulaC9ClF12NOS5
Molecular Weight561.87 g/mol
Exact Mass560.81
IUPAC NameS-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl] chloromethanethioate
SMILESO=C(Cl)Sn1c(SC(F)(F)F)c(SC(F)(F)F)c(SC(F)(F)F)c1SC(F)(F)F
InChIInChI=1S/C9ClF12NOS5/c10-5(24)29-23-3(27-8(17,18)19)1(25-6(11,12)13)2(26-7(14,15)16)4(23)28-9(20,21)22
InChIKeyMQTBTSDHSUGUPG-UHFFFAOYSA-N
XLogP8.79
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.87
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl] chloromethanethioate?
The IUPAC name of S-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl] chloromethanethioate (CID 13155890) is S-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl] chloromethanethioate.
What is the SMILES notation for S-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl] chloromethanethioate?
The canonical SMILES for S-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl] chloromethanethioate is O=C(Cl)Sn1c(SC(F)(F)F)c(SC(F)(F)F)c(SC(F)(F)F)c1SC(F)(F)F.
What is the InChIKey of S-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl] chloromethanethioate?
The InChIKey is MQTBTSDHSUGUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9ClF12NOS5/c10-5(24)29-23-3(27-8(17,18)19)1(25-6(11,12)13)2(26-7(14,15)16)4(23)28-9(20,21)22.
What are the key properties of S-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl] chloromethanethioate?
S-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl] chloromethanethioate has a molecular weight of 561.87 g/mol, XLogP of 8.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl] chloromethanethioate is sourced from PubChem (CID 13155890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).