(7-benzylsulfanyl-5-chloro-2,3-dihydro-1-benzofuran-3-yl) acetate

C17H15ClO3S — CID 138675736

IUPAC(7-benzylsulfanyl-5-chloro-2,3-dihydro-1-benzofuran-3-yl) acetate
SMILESCC(=O)OC1COc2c(SCc3ccccc3)cc(Cl)cc21
InChIInChI=1S/C17H15ClO3S/c1-11(19)21-15-9-20-17-14(15)7-13(18)8-16(17)22-10-12-5-3-2-4-6-12/h2-8,15H,9-10H2,1H3
InChIKeyOTAYHSXTMZYNFO-UHFFFAOYSA-N
MW334.82 g/mol
LogP4.63
Rot. Bonds4

About (7-benzylsulfanyl-5-chloro-2,3-dihydro-1-benzofuran-3-yl) acetate

(7-benzylsulfanyl-5-chloro-2,3-dihydro-1-benzofuran-3-yl) acetate (PubChem CID 138675736) has the molecular formula C17H15ClO3S and a molecular weight of 334.82 g/mol. Its IUPAC name is (7-benzylsulfanyl-5-chloro-2,3-dihydro-1-benzofuran-3-yl) acetate.

Molecular Properties

Compound Name(7-benzylsulfanyl-5-chloro-2,3-dihydro-1-benzofuran-3-yl) acetate
PubChem CID138675736
Molecular FormulaC17H15ClO3S
Molecular Weight334.82 g/mol
Exact Mass334.04
IUPAC Name(7-benzylsulfanyl-5-chloro-2,3-dihydro-1-benzofuran-3-yl) acetate
SMILESCC(=O)OC1COc2c(SCc3ccccc3)cc(Cl)cc21
InChIInChI=1S/C17H15ClO3S/c1-11(19)21-15-9-20-17-14(15)7-13(18)8-16(17)22-10-12-5-3-2-4-6-12/h2-8,15H,9-10H2,1H3
InChIKeyOTAYHSXTMZYNFO-UHFFFAOYSA-N
XLogP4.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.82
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid
CID 58566454
2-[2-[2-(1-Carboxyethoxy)-5-chloro-3-methylphenyl]sulfanyl-4-chloro-6-methylphenoxy]propanoic acid
CID 70583719
2-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid
CID 90465633
2-[4-[3-(5-Chloro-2-hydroxyphenyl)-3-ethoxypropyl]sulfanyl-2-methylphenoxy]acetic acid
CID 90824105
3-(Acetyloxy)-5-chloro-2,3-dihydro-7-benzofuransulfonyl chloride
CID 138676008
(3-Benzylsulfanyl-5-chloro-2-methoxyphenyl)methyl acetate
CID 138676139
[5-chloro-2-methoxy-3-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylphenyl]methyl acetate
CID 170395987
(5-Chloro-7-phenylsulfanyl-2,3-dihydro-1-benzofuran-3-yl) acetate
CID 176271425
(3R)-7-benzylsulfanyl-5-chloro-2,3-dihydro-1-benzofuran-3-ol
CID 176271516
[(3S)-5-chloro-7-chlorosulfonyl-2,3-dihydro-1-benzofuran-3-yl] acetate
CID 176271632
[(3S)-7-benzylsulfanyl-5-chloro-2,3-dihydro-1-benzofuran-3-yl] acetate
CID 176271633
(3S)-7-benzylsulfanyl-5-chloro-2,3-dihydro-1-benzofuran-3-ol
CID 176271760

Frequently Asked Questions

What is the IUPAC name of (7-benzylsulfanyl-5-chloro-2,3-dihydro-1-benzofuran-3-yl) acetate?
The IUPAC name of (7-benzylsulfanyl-5-chloro-2,3-dihydro-1-benzofuran-3-yl) acetate (CID 138675736) is (7-benzylsulfanyl-5-chloro-2,3-dihydro-1-benzofuran-3-yl) acetate.
What is the SMILES notation for (7-benzylsulfanyl-5-chloro-2,3-dihydro-1-benzofuran-3-yl) acetate?
The canonical SMILES for (7-benzylsulfanyl-5-chloro-2,3-dihydro-1-benzofuran-3-yl) acetate is CC(=O)OC1COc2c(SCc3ccccc3)cc(Cl)cc21.
What is the InChIKey of (7-benzylsulfanyl-5-chloro-2,3-dihydro-1-benzofuran-3-yl) acetate?
The InChIKey is OTAYHSXTMZYNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3S/c1-11(19)21-15-9-20-17-14(15)7-13(18)8-16(17)22-10-12-5-3-2-4-6-12/h2-8,15H,9-10H2,1H3.
What are the key properties of (7-benzylsulfanyl-5-chloro-2,3-dihydro-1-benzofuran-3-yl) acetate?
(7-benzylsulfanyl-5-chloro-2,3-dihydro-1-benzofuran-3-yl) acetate has a molecular weight of 334.82 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-benzylsulfanyl-5-chloro-2,3-dihydro-1-benzofuran-3-yl) acetate is sourced from PubChem (CID 138675736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).