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

C15H23NOS — CID 61247148

IUPAC2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-4-methylpentan-1-ol
SMILESCC(C)CC(CO)NC1CSCc2ccccc21
InChIInChI=1S/C15H23NOS/c1-11(2)7-13(8-17)16-15-10-18-9-12-5-3-4-6-14(12)15/h3-6,11,13,15-17H,7-10H2,1-2H3
InChIKeyHGCQVPAISUFEMG-UHFFFAOYSA-N
MW265.42 g/mol
LogP2.97
Rot. Bonds5

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

2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-4-methylpentan-1-ol (PubChem CID 61247148) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-4-methylpentan-1-ol
PubChem CID61247148
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-4-methylpentan-1-ol
SMILESCC(C)CC(CO)NC1CSCc2ccccc21
InChIInChI=1S/C15H23NOS/c1-11(2)7-13(8-17)16-15-10-18-9-12-5-3-4-6-14(12)15/h3-6,11,13,15-17H,7-10H2,1-2H3
InChIKeyHGCQVPAISUFEMG-UHFFFAOYSA-N
XLogP2.97
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 63842626
N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 113261445
N-[(1R)-1-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 81349255
N-[(1S)-1-(2-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 81374417
N-[1-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 60944766
2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-ethyl-N-methylpropanamide
CID 103108082
N-[1-(4-chlorophenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 43766950
N-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 81389708
N-(1-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 62841161
methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate
CID 43776174
N-[1-(4-methylsulfanylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 43783245
N-(1-pyrrolidin-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 61474832

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-4-methylpentan-1-ol?
The IUPAC name of 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-4-methylpentan-1-ol (CID 61247148) is 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-4-methylpentan-1-ol.
What is the SMILES notation for 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-4-methylpentan-1-ol?
The canonical SMILES for 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-4-methylpentan-1-ol is CC(C)CC(CO)NC1CSCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-4-methylpentan-1-ol?
The InChIKey is HGCQVPAISUFEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-11(2)7-13(8-17)16-15-10-18-9-12-5-3-4-6-14(12)15/h3-6,11,13,15-17H,7-10H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-4-methylpentan-1-ol?
2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-4-methylpentan-1-ol has a molecular weight of 265.42 g/mol, XLogP of 2.97, 5 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)-4-methylpentan-1-ol is sourced from PubChem (CID 61247148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).