6,8-bis(methylsulfanyl)-2,3-dihydrochromen-4-one

C11H12O2S2 — CID 175565086

IUPAC6,8-bis(methylsulfanyl)-2,3-dihydrochromen-4-one
SMILESCSc1cc(SC)c2c(c1)C(=O)CCO2
InChIInChI=1S/C11H12O2S2/c1-14-7-5-8-9(12)3-4-13-11(8)10(6-7)15-2/h5-6H,3-4H2,1-2H3
InChIKeyPBGIACCJQGFUKW-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.10
Rot. Bonds2

About 6,8-bis(methylsulfanyl)-2,3-dihydrochromen-4-one

6,8-bis(methylsulfanyl)-2,3-dihydrochromen-4-one (PubChem CID 175565086) has the molecular formula C11H12O2S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 6,8-bis(methylsulfanyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6,8-bis(methylsulfanyl)-2,3-dihydrochromen-4-one
PubChem CID175565086
Molecular FormulaC11H12O2S2
Molecular Weight240.35 g/mol
Exact Mass240.03
IUPAC Name6,8-bis(methylsulfanyl)-2,3-dihydrochromen-4-one
SMILESCSc1cc(SC)c2c(c1)C(=O)CCO2
InChIInChI=1S/C11H12O2S2/c1-14-7-5-8-9(12)3-4-13-11(8)10(6-7)15-2/h5-6H,3-4H2,1-2H3
InChIKeyPBGIACCJQGFUKW-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6-fluoro-4-oxo-2,3-dihydrochromen-8-yl) thiohypochlorite
CID 175013196
8-fluoro-6-methyl-2,3-dihydrochromen-4-one
CID 55297608
6-fluoro-7-hydroxy-8-methyl-2,3-dihydrochromen-4-one
CID 156871065
6-hydroxysulfanyl-2,3-dihydrochromen-4-one
CID 57099381
6-fluoro-2,3-dihydrobenzo[h]chromen-4-one
CID 175094711
4-oxo-6-propan-2-yl-2,3-dihydrochromene-8-sulfonyl chloride
CID 82276138
7-hydroxysulfanyl-2,3-dihydrochromen-4-one
CID 130120510
6-chloro-8-nitro-2,3-dihydrochromen-4-one
CID 130038992
(4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite
CID 57156379
7-amino-8-methyl-2,3-dihydrochromen-4-one
CID 55297743
6,7-bis(methoxysulfanyl)-2,3-dihydrochromen-4-one
CID 57234506
8-chloro-2,3-dihydrochromen-4-one;8-chloro-6-iodo-2,3-dihydrochromen-4-one
CID 161160908

Frequently Asked Questions

What is the IUPAC name of 6,8-bis(methylsulfanyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 6,8-bis(methylsulfanyl)-2,3-dihydrochromen-4-one (CID 175565086) is 6,8-bis(methylsulfanyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6,8-bis(methylsulfanyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 6,8-bis(methylsulfanyl)-2,3-dihydrochromen-4-one is CSc1cc(SC)c2c(c1)C(=O)CCO2.
What is the InChIKey of 6,8-bis(methylsulfanyl)-2,3-dihydrochromen-4-one?
The InChIKey is PBGIACCJQGFUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S2/c1-14-7-5-8-9(12)3-4-13-11(8)10(6-7)15-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 6,8-bis(methylsulfanyl)-2,3-dihydrochromen-4-one?
6,8-bis(methylsulfanyl)-2,3-dihydrochromen-4-one has a molecular weight of 240.35 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(methylsulfanyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 175565086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).