2-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol

C12H17NOS — CID 43776436

IUPAC2-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol
SMILESCC(CO)NC1CSCc2ccccc21
InChIInChI=1S/C12H17NOS/c1-9(6-14)13-12-8-15-7-10-4-2-3-5-11(10)12/h2-5,9,12-14H,6-8H2,1H3
InChIKeyJKOMVUUGKCTJPK-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.94
Rot. Bonds3

About 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol

2-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol (PubChem CID 43776436) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol
PubChem CID43776436
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol
SMILESCC(CO)NC1CSCc2ccccc21
InChIInChI=1S/C12H17NOS/c1-9(6-14)13-12-8-15-7-10-4-2-3-5-11(10)12/h2-5,9,12-14H,6-8H2,1H3
InChIKeyJKOMVUUGKCTJPK-UHFFFAOYSA-N
XLogP1.94
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol?
The IUPAC name of 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol (CID 43776436) is 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol.
What is the SMILES notation for 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol?
The canonical SMILES for 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol is CC(CO)NC1CSCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol?
The InChIKey is JKOMVUUGKCTJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-9(6-14)13-12-8-15-7-10-4-2-3-5-11(10)12/h2-5,9,12-14H,6-8H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol?
2-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol has a molecular weight of 223.34 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol is sourced from PubChem (CID 43776436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).