[8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate

C19H19ClO3S — CID 138520497

IUPAC[8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate
SMILES[2H]C([2H])([2H])C1(OC(C)=O)CCOc2c(SCc3ccccc3)ccc(Cl)c21
InChIInChI=1S/C19H19ClO3S/c1-13(21)23-19(2)10-11-22-18-16(9-8-15(20)17(18)19)24-12-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3/i2D3
InChIKeyWGLVLPGGLLNXQZ-BMSJAHLVSA-N
MW365.90 g/mol
LogP5.19
Rot. Bonds5

About [8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate

[8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate (PubChem CID 138520497) has the molecular formula C19H19ClO3S and a molecular weight of 365.90 g/mol. Its IUPAC name is [8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate.

Molecular Properties

Compound Name[8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate
PubChem CID138520497
Molecular FormulaC19H19ClO3S
Molecular Weight365.90 g/mol
Exact Mass365.09
IUPAC Name[8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate
SMILES[2H]C([2H])([2H])C1(OC(C)=O)CCOc2c(SCc3ccccc3)ccc(Cl)c21
InChIInChI=1S/C19H19ClO3S/c1-13(21)23-19(2)10-11-22-18-16(9-8-15(20)17(18)19)24-12-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3/i2D3
InChIKeyWGLVLPGGLLNXQZ-BMSJAHLVSA-N
XLogP5.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.90
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trans-Methyl (3-(4-(4-chlorophenylthio)-5,8-difluorochroman-3-yl))acrylate
CID 129823440
8-Benzylsulfanyl-5-chloro-4,4-difluoro-2,3-dihydrochromene
CID 138520596
5-Chloro-4,4,8-tris(methylsulfanyl)-2,3-dihydrochromene
CID 57263647
1-chloro-4-propylsulfanyl-9H-xanthene
CID 90376476
(5-Chloro-8-chlorosulfonyl-4-methyl-2,3-dihydrochromen-4-yl) acetate
CID 132203614
(3-Benzylsulfanyl-5-chloro-2-methoxyphenyl)methyl acetate
CID 138676139
[5-Chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate
CID 142750550
2-[8-Benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid
CID 150840985
(8-benzylsulfanyl-5-chloro-3,4-dihydro-2H-chromen-4-yl) carbamate
CID 175246776

Frequently Asked Questions

What is the IUPAC name of [8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate?
The IUPAC name of [8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate (CID 138520497) is [8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate.
What is the SMILES notation for [8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate?
The canonical SMILES for [8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate is [2H]C([2H])([2H])C1(OC(C)=O)CCOc2c(SCc3ccccc3)ccc(Cl)c21.
What is the InChIKey of [8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate?
The InChIKey is WGLVLPGGLLNXQZ-BMSJAHLVSA-N. The full InChI is InChI=1S/C19H19ClO3S/c1-13(21)23-19(2)10-11-22-18-16(9-8-15(20)17(18)19)24-12-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3/i2D3.
What are the key properties of [8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate?
[8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate has a molecular weight of 365.90 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate is sourced from PubChem (CID 138520497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).