1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propan-2-amine

C12H16ClNOS — CID 66362147

IUPAC1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propan-2-amine
SMILESCC(N)CSCC1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C12H16ClNOS/c1-8(14)6-16-7-11-5-9-4-10(13)2-3-12(9)15-11/h2-4,8,11H,5-7,14H2,1H3
InChIKeyASUQEPNCILHGPK-UHFFFAOYSA-N
MW257.79 g/mol
LogP2.72
Rot. Bonds4

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

1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propan-2-amine (PubChem CID 66362147) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propan-2-amine.

Molecular Properties

Compound Name1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propan-2-amine
PubChem CID66362147
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propan-2-amine
SMILESCC(N)CSCC1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C12H16ClNOS/c1-8(14)6-16-7-11-5-9-4-10(13)2-3-12(9)15-11/h2-4,8,11H,5-7,14H2,1H3
InChIKeyASUQEPNCILHGPK-UHFFFAOYSA-N
XLogP2.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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]propane-1,2-diol
CID 79682199
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
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 66360415
1-[1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]ethanamine
CID 66360453
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid
CID 66362741
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 113466476
4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]benzoic acid
CID 66361709
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 66364862
2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 66362547
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline
CID 66391204

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propan-2-amine?
The IUPAC name of 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propan-2-amine (CID 66362147) is 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propan-2-amine.
What is the SMILES notation for 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propan-2-amine?
The canonical SMILES for 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propan-2-amine is CC(N)CSCC1Cc2cc(Cl)ccc2O1.
What is the InChIKey of 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propan-2-amine?
The InChIKey is ASUQEPNCILHGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-8(14)6-16-7-11-5-9-4-10(13)2-3-12(9)15-11/h2-4,8,11H,5-7,14H2,1H3.
What are the key properties of 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propan-2-amine?
1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propan-2-amine has a molecular weight of 257.79 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propan-2-amine is sourced from PubChem (CID 66362147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).