3-[2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethylsulfanyl]propan-1-ol

C16H25NO2S — CID 103781968

IUPAC3-[2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESCC1(C)CC(NCCSCCCO)c2ccccc2O1
InChIInChI=1S/C16H25NO2S/c1-16(2)12-14(17-8-11-20-10-5-9-18)13-6-3-4-7-15(13)19-16/h3-4,6-7,14,17-18H,5,8-12H2,1-2H3
InChIKeyQGZXALYTMFUBLK-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.99
Rot. Bonds7

About 3-[2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethylsulfanyl]propan-1-ol

3-[2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethylsulfanyl]propan-1-ol (PubChem CID 103781968) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-[2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethylsulfanyl]propan-1-ol
PubChem CID103781968
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name3-[2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESCC1(C)CC(NCCSCCCO)c2ccccc2O1
InChIInChI=1S/C16H25NO2S/c1-16(2)12-14(17-8-11-20-10-5-9-18)13-6-3-4-7-15(13)19-16/h3-4,6-7,14,17-18H,5,8-12H2,1-2H3
InChIKeyQGZXALYTMFUBLK-UHFFFAOYSA-N
XLogP2.99
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethylsulfanyl]propan-1-ol (CID 103781968) is 3-[2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethylsulfanyl]propan-1-ol is CC1(C)CC(NCCSCCCO)c2ccccc2O1.
What is the InChIKey of 3-[2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethylsulfanyl]propan-1-ol?
The InChIKey is QGZXALYTMFUBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-16(2)12-14(17-8-11-20-10-5-9-18)13-6-3-4-7-15(13)19-16/h3-4,6-7,14,17-18H,5,8-12H2,1-2H3.
What are the key properties of 3-[2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethylsulfanyl]propan-1-ol?
3-[2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethylsulfanyl]propan-1-ol has a molecular weight of 295.45 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 103781968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).