S-[10-[4-cyclopropyl-2-oxo-3-(trifluoromethyl)chromen-7-yl]sulfanyldecyl] 2-methylpropanethioate

C27H35F3O3S2 — CID 164597476

IUPACS-[10-[4-cyclopropyl-2-oxo-3-(trifluoromethyl)chromen-7-yl]sulfanyldecyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCCCCCCCCSc1ccc2c(C3CC3)c(C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C27H35F3O3S2/c1-18(2)26(32)35-16-10-8-6-4-3-5-7-9-15-34-20-13-14-21-22(17-20)33-25(31)24(27(28,29)30)23(21)19-11-12-19/h13-14,17-19H,3-12,15-16H2,1-2H3
InChIKeyIHXMWYRBQNOMGR-UHFFFAOYSA-N
MW528.70 g/mol
LogP8.82
Rot. Bonds14

About S-[10-[4-cyclopropyl-2-oxo-3-(trifluoromethyl)chromen-7-yl]sulfanyldecyl] 2-methylpropanethioate

S-[10-[4-cyclopropyl-2-oxo-3-(trifluoromethyl)chromen-7-yl]sulfanyldecyl] 2-methylpropanethioate (PubChem CID 164597476) has the molecular formula C27H35F3O3S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is S-[10-[4-cyclopropyl-2-oxo-3-(trifluoromethyl)chromen-7-yl]sulfanyldecyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[10-[4-cyclopropyl-2-oxo-3-(trifluoromethyl)chromen-7-yl]sulfanyldecyl] 2-methylpropanethioate
PubChem CID164597476
Molecular FormulaC27H35F3O3S2
Molecular Weight528.70 g/mol
Exact Mass528.20
IUPAC NameS-[10-[4-cyclopropyl-2-oxo-3-(trifluoromethyl)chromen-7-yl]sulfanyldecyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCCCCCCCCSc1ccc2c(C3CC3)c(C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C27H35F3O3S2/c1-18(2)26(32)35-16-10-8-6-4-3-5-7-9-15-34-20-13-14-21-22(17-20)33-25(31)24(27(28,29)30)23(21)19-11-12-19/h13-14,17-19H,3-12,15-16H2,1-2H3
InChIKeyIHXMWYRBQNOMGR-UHFFFAOYSA-N
XLogP8.82
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[10-[4-cyclopropyl-2-oxo-3-(trifluoromethyl)chromen-7-yl]sulfanyldecyl] 2-methylpropanethioate?
The IUPAC name of S-[10-[4-cyclopropyl-2-oxo-3-(trifluoromethyl)chromen-7-yl]sulfanyldecyl] 2-methylpropanethioate (CID 164597476) is S-[10-[4-cyclopropyl-2-oxo-3-(trifluoromethyl)chromen-7-yl]sulfanyldecyl] 2-methylpropanethioate.
What is the SMILES notation for S-[10-[4-cyclopropyl-2-oxo-3-(trifluoromethyl)chromen-7-yl]sulfanyldecyl] 2-methylpropanethioate?
The canonical SMILES for S-[10-[4-cyclopropyl-2-oxo-3-(trifluoromethyl)chromen-7-yl]sulfanyldecyl] 2-methylpropanethioate is CC(C)C(=O)SCCCCCCCCCCSc1ccc2c(C3CC3)c(C(F)(F)F)c(=O)oc2c1.
What is the InChIKey of S-[10-[4-cyclopropyl-2-oxo-3-(trifluoromethyl)chromen-7-yl]sulfanyldecyl] 2-methylpropanethioate?
The InChIKey is IHXMWYRBQNOMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3O3S2/c1-18(2)26(32)35-16-10-8-6-4-3-5-7-9-15-34-20-13-14-21-22(17-20)33-25(31)24(27(28,29)30)23(21)19-11-12-19/h13-14,17-19H,3-12,15-16H2,1-2H3.
What are the key properties of S-[10-[4-cyclopropyl-2-oxo-3-(trifluoromethyl)chromen-7-yl]sulfanyldecyl] 2-methylpropanethioate?
S-[10-[4-cyclopropyl-2-oxo-3-(trifluoromethyl)chromen-7-yl]sulfanyldecyl] 2-methylpropanethioate has a molecular weight of 528.70 g/mol, XLogP of 8.82, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[10-[4-cyclopropyl-2-oxo-3-(trifluoromethyl)chromen-7-yl]sulfanyldecyl] 2-methylpropanethioate is sourced from PubChem (CID 164597476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).