2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol

C12H17NO3S — CID 64989579

IUPAC2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol
SMILESCSc1cc2c(cc1CNCCO)OCCO2
InChIInChI=1S/C12H17NO3S/c1-17-12-7-11-10(15-4-5-16-11)6-9(12)8-13-2-3-14/h6-7,13-14H,2-5,8H2,1H3
InChIKeyBILHMJDRFBLLAR-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.26
Rot. Bonds5

About 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol

2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol (PubChem CID 64989579) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol.

Molecular Properties

Compound Name2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol
PubChem CID64989579
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol
SMILESCSc1cc2c(cc1CNCCO)OCCO2
InChIInChI=1S/C12H17NO3S/c1-17-12-7-11-10(15-4-5-16-11)6-9(12)8-13-2-3-14/h6-7,13-14H,2-5,8H2,1H3
InChIKeyBILHMJDRFBLLAR-UHFFFAOYSA-N
XLogP1.26
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine
CID 64988204
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-1-amine
CID 64989479
3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 64988787
3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propane-1,2-diol
CID 66177597
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 82685055
methyl 3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
CID 64988883
N,N-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 64988150
(2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 104980856
1-methoxy-4-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-2-ol
CID 103876268
(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 64988118
2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 64988447
(2R)-2-amino-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 167934683

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol?
The IUPAC name of 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol (CID 64989579) is 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol.
What is the SMILES notation for 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol?
The canonical SMILES for 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol is CSc1cc2c(cc1CNCCO)OCCO2.
What is the InChIKey of 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol?
The InChIKey is BILHMJDRFBLLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-17-12-7-11-10(15-4-5-16-11)6-9(12)8-13-2-3-14/h6-7,13-14H,2-5,8H2,1H3.
What are the key properties of 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol?
2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol has a molecular weight of 255.34 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol is sourced from PubChem (CID 64989579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).