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

C12H17NOS — CID 43770640

IUPAC3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol
SMILESOCCCNC1CSCc2ccccc21
InChIInChI=1S/C12H17NOS/c14-7-3-6-13-12-9-15-8-10-4-1-2-5-11(10)12/h1-2,4-5,12-14H,3,6-9H2
InChIKeyZHZFERMIGKFPKF-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.95
Rot. Bonds4

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

3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol (PubChem CID 43770640) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol
PubChem CID43770640
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol
SMILESOCCCNC1CSCc2ccccc21
InChIInChI=1S/C12H17NOS/c14-7-3-6-13-12-9-15-8-10-4-1-2-5-11(10)12/h1-2,4-5,12-14H,3,6-9H2
InChIKeyZHZFERMIGKFPKF-UHFFFAOYSA-N
XLogP1.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol?
The IUPAC name of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol (CID 43770640) is 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol.
What is the SMILES notation for 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol?
The canonical SMILES for 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol is OCCCNC1CSCc2ccccc21.
What is the InChIKey of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol?
The InChIKey is ZHZFERMIGKFPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c14-7-3-6-13-12-9-15-8-10-4-1-2-5-11(10)12/h1-2,4-5,12-14H,3,6-9H2.
What are the key properties of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol?
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol has a molecular weight of 223.34 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propan-1-ol is sourced from PubChem (CID 43770640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).