3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propane-1,2-diol

C12H15ClO3S — CID 79682199

IUPAC3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propane-1,2-diol
SMILESOCC(O)CSCC1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C12H15ClO3S/c13-9-1-2-12-8(3-9)4-11(16-12)7-17-6-10(15)5-14/h1-3,10-11,14-15H,4-7H2
InChIKeySVXKBYKWFSZCJM-UHFFFAOYSA-N
MW274.77 g/mol
LogP1.73
Rot. Bonds5

About 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propane-1,2-diol

3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propane-1,2-diol (PubChem CID 79682199) has the molecular formula C12H15ClO3S and a molecular weight of 274.77 g/mol. Its IUPAC name is 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propane-1,2-diol
PubChem CID79682199
Molecular FormulaC12H15ClO3S
Molecular Weight274.77 g/mol
Exact Mass274.04
IUPAC Name3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propane-1,2-diol
SMILESOCC(O)CSCC1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C12H15ClO3S/c13-9-1-2-12-8(3-9)4-11(16-12)7-17-6-10(15)5-14/h1-3,10-11,14-15H,4-7H2
InChIKeySVXKBYKWFSZCJM-UHFFFAOYSA-N
XLogP1.73
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propan-2-amine
CID 66362147
(2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
CID 66362521
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-2-ol
CID 107771287
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 40566108
4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]benzoic acid
CID 66361709
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 66360415
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propane-1,2-diol
CID 79683293
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]-2-methylpropan-1-ol
CID 113476301
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylamino]-2-methylpropanoic acid
CID 66361404
2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 66362547
[(2R)-6-chloro-2,3-dihydro-1-benzofuran-2-yl]methanol
CID 101091624
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid
CID 66361597

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propane-1,2-diol (CID 79682199) is 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propane-1,2-diol is OCC(O)CSCC1Cc2cc(Cl)ccc2O1.
What is the InChIKey of 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propane-1,2-diol?
The InChIKey is SVXKBYKWFSZCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3S/c13-9-1-2-12-8(3-9)4-11(16-12)7-17-6-10(15)5-14/h1-3,10-11,14-15H,4-7H2.
What are the key properties of 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propane-1,2-diol?
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propane-1,2-diol has a molecular weight of 274.77 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 79682199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).