S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2-methylbutanethioate

C20H25FO3S2 — CID 164525496

IUPACS-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2-methylbutanethioate
SMILESCCC(C)C(=O)SCCCCCCOc1cc2cc(F)ccc2oc1=S
InChIInChI=1S/C20H25FO3S2/c1-3-14(2)19(22)26-11-7-5-4-6-10-23-18-13-15-12-16(21)8-9-17(15)24-20(18)25/h8-9,12-14H,3-7,10-11H2,1-2H3
InChIKeyMVOCMSZHQVVMGR-UHFFFAOYSA-N
MW396.55 g/mol
LogP6.55
Rot. Bonds10

About S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2-methylbutanethioate

S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2-methylbutanethioate (PubChem CID 164525496) has the molecular formula C20H25FO3S2 and a molecular weight of 396.55 g/mol. Its IUPAC name is S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2-methylbutanethioate.

Molecular Properties

Compound NameS-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2-methylbutanethioate
PubChem CID164525496
Molecular FormulaC20H25FO3S2
Molecular Weight396.55 g/mol
Exact Mass396.12
IUPAC NameS-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2-methylbutanethioate
SMILESCCC(C)C(=O)SCCCCCCOc1cc2cc(F)ccc2oc1=S
InChIInChI=1S/C20H25FO3S2/c1-3-14(2)19(22)26-11-7-5-4-6-10-23-18-13-15-12-16(21)8-9-17(15)24-20(18)25/h8-9,12-14H,3-7,10-11H2,1-2H3
InChIKeyMVOCMSZHQVVMGR-UHFFFAOYSA-N
XLogP6.55
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2-methylbutanethioate?
The IUPAC name of S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2-methylbutanethioate (CID 164525496) is S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2-methylbutanethioate.
What is the SMILES notation for S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2-methylbutanethioate?
The canonical SMILES for S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2-methylbutanethioate is CCC(C)C(=O)SCCCCCCOc1cc2cc(F)ccc2oc1=S.
What is the InChIKey of S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2-methylbutanethioate?
The InChIKey is MVOCMSZHQVVMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FO3S2/c1-3-14(2)19(22)26-11-7-5-4-6-10-23-18-13-15-12-16(21)8-9-17(15)24-20(18)25/h8-9,12-14H,3-7,10-11H2,1-2H3.
What are the key properties of S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2-methylbutanethioate?
S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2-methylbutanethioate has a molecular weight of 396.55 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2-methylbutanethioate is sourced from PubChem (CID 164525496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).