3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-2-ol

C13H17ClO2S — CID 107771287

IUPAC3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-2-ol
SMILESCC(O)C(C)SCC1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C13H17ClO2S/c1-8(15)9(2)17-7-12-6-10-5-11(14)3-4-13(10)16-12/h3-5,8-9,12,15H,6-7H2,1-2H3
InChIKeyCXSZKCQNSXXISG-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.15
Rot. Bonds4

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

3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-2-ol (PubChem CID 107771287) has the molecular formula C13H17ClO2S and a molecular weight of 272.80 g/mol. Its IUPAC name is 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-2-ol
PubChem CID107771287
Molecular FormulaC13H17ClO2S
Molecular Weight272.80 g/mol
Exact Mass272.06
IUPAC Name3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-2-ol
SMILESCC(O)C(C)SCC1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C13H17ClO2S/c1-8(15)9(2)17-7-12-6-10-5-11(14)3-4-13(10)16-12/h3-5,8-9,12,15H,6-7H2,1-2H3
InChIKeyCXSZKCQNSXXISG-UHFFFAOYSA-N
XLogP3.15
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-2-ol 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

3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propane-1,2-diol
CID 79682199
1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propan-2-amine
CID 66362147
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 40566108
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanol
CID 117200866
4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]benzoic acid
CID 66361709
(2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
CID 66362521
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 66360415
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid
CID 66362741
(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid
CID 104876369
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 113466476
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid
CID 66361012
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine
CID 66362723

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-2-ol?
The IUPAC name of 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-2-ol (CID 107771287) is 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-2-ol.
What is the SMILES notation for 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-2-ol?
The canonical SMILES for 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-2-ol is CC(O)C(C)SCC1Cc2cc(Cl)ccc2O1.
What is the InChIKey of 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-2-ol?
The InChIKey is CXSZKCQNSXXISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2S/c1-8(15)9(2)17-7-12-6-10-5-11(14)3-4-13(10)16-12/h3-5,8-9,12,15H,6-7H2,1-2H3.
What are the key properties of 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-2-ol?
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-2-ol has a molecular weight of 272.80 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-2-ol is sourced from PubChem (CID 107771287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).