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

C19H19ClO3S — CID 150840985

IUPAC2-[8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid
SMILES[2H]C([2H])([2H])C1(CC(=O)O)CCOc2c(SCc3ccccc3)ccc(Cl)c21
InChIInChI=1S/C19H19ClO3S/c1-19(11-16(21)22)9-10-23-18-15(8-7-14(20)17(18)19)24-12-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,21,22)/i1D3
InChIKeyKNZFJHCYNQKTDP-FIBGUPNXSA-N
MW365.90 g/mol
LogP5.15
Rot. Bonds6

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

2-[8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid (PubChem CID 150840985) has the molecular formula C19H19ClO3S and a molecular weight of 365.90 g/mol. Its IUPAC name is 2-[8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid.

Molecular Properties

Compound Name2-[8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid
PubChem CID150840985
Molecular FormulaC19H19ClO3S
Molecular Weight365.90 g/mol
Exact Mass365.09
IUPAC Name2-[8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid
SMILES[2H]C([2H])([2H])C1(CC(=O)O)CCOc2c(SCc3ccccc3)ccc(Cl)c21
InChIInChI=1S/C19H19ClO3S/c1-19(11-16(21)22)9-10-23-18-15(8-7-14(20)17(18)19)24-12-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,21,22)/i1D3
InChIKeyKNZFJHCYNQKTDP-FIBGUPNXSA-N
XLogP5.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.90
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-Chlorophenoxathiin-2-yl)propanoic acid
CID 21511238
2-(7-Chlorophenoxathiin-2-yl)butanoic acid
CID 21511325
[8-Benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate
CID 138520497
2-[5-Chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid
CID 151557203
(2R)-2-(4-chlorophenyl)sulfanyl-3-(2-methoxyphenyl)propanoic acid
CID 100542209
(2S)-2-(4-chlorophenyl)sulfanyl-3-(2-methoxyphenyl)propanoic acid
CID 100542219
(2R)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid
CID 100543914
(2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid
CID 100543923
(2R)-2-(4-chlorophenyl)sulfanyl-3-(2-phenoxyphenyl)propanoic acid
CID 100551618
(2S)-2-(4-chlorophenyl)sulfanyl-3-(2-phenoxyphenyl)propanoic acid
CID 100551626
2-(4-Chlorophenyl)sulfanyl-3-(2-methoxyphenyl)propanoic acid
CID 133240981
2-(4-Chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid
CID 133241059

Frequently Asked Questions

What is the IUPAC name of 2-[8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid?
The IUPAC name of 2-[8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid (CID 150840985) is 2-[8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid.
What is the SMILES notation for 2-[8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid?
The canonical SMILES for 2-[8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid is [2H]C([2H])([2H])C1(CC(=O)O)CCOc2c(SCc3ccccc3)ccc(Cl)c21.
What is the InChIKey of 2-[8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid?
The InChIKey is KNZFJHCYNQKTDP-FIBGUPNXSA-N. The full InChI is InChI=1S/C19H19ClO3S/c1-19(11-16(21)22)9-10-23-18-15(8-7-14(20)17(18)19)24-12-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,21,22)/i1D3.
What are the key properties of 2-[8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid?
2-[8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid has a molecular weight of 365.90 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid is sourced from PubChem (CID 150840985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).