(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid

C12H13ClO4S — CID 93303357

IUPAC(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid
SMILESC[C@@H](SCc1cc(Cl)c2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C12H13ClO4S/c1-7(12(14)15)18-6-8-4-9(13)11-10(5-8)16-2-3-17-11/h4-5,7H,2-3,6H2,1H3,(H,14,15)/t7-/m1/s1
InChIKeyDDKYFGUWSGUXCH-SSDOTTSWSA-N
MW288.75 g/mol
LogP2.82
Rot. Bonds4

About (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid

(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid (PubChem CID 93303357) has the molecular formula C12H13ClO4S and a molecular weight of 288.75 g/mol. Its IUPAC name is (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid
PubChem CID93303357
Molecular FormulaC12H13ClO4S
Molecular Weight288.75 g/mol
Exact Mass288.02
IUPAC Name(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid
SMILESC[C@@H](SCc1cc(Cl)c2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C12H13ClO4S/c1-7(12(14)15)18-6-8-4-9(13)11-10(5-8)16-2-3-17-11/h4-5,7H,2-3,6H2,1H3,(H,14,15)/t7-/m1/s1
InChIKeyDDKYFGUWSGUXCH-SSDOTTSWSA-N
XLogP2.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid
CID 120511070
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid
CID 60839136
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid
CID 120511120
2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azetidin-3-yl]propanoic acid
CID 116683956
4-[(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 32965233
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide
CID 8970109
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 92752487
2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 46664240
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43402374
2-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoic acid
CID 103037737
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-methylpropanamide
CID 61057618
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-acetamido-3-methylbutanoate
CID 42929012

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid (CID 93303357) is (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid is C[C@@H](SCc1cc(Cl)c2c(c1)OCCO2)C(=O)O.
What is the InChIKey of (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid?
The InChIKey is DDKYFGUWSGUXCH-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13ClO4S/c1-7(12(14)15)18-6-8-4-9(13)11-10(5-8)16-2-3-17-11/h4-5,7H,2-3,6H2,1H3,(H,14,15)/t7-/m1/s1.
What are the key properties of (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid?
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid has a molecular weight of 288.75 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 93303357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).