3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol

C15H25NO3S — CID 79672170

IUPAC3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol
SMILESCOc1ccc(CNC(C)C)cc1CSCC(O)CO
InChIInChI=1S/C15H25NO3S/c1-11(2)16-7-12-4-5-15(19-3)13(6-12)9-20-10-14(18)8-17/h4-6,11,14,16-18H,7-10H2,1-3H3
InChIKeyZUSRTLNXQLMFOJ-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.78
Rot. Bonds9

About 3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol

3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol (PubChem CID 79672170) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol
PubChem CID79672170
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol
SMILESCOc1ccc(CNC(C)C)cc1CSCC(O)CO
InChIInChI=1S/C15H25NO3S/c1-11(2)16-7-12-4-5-15(19-3)13(6-12)9-20-10-14(18)8-17/h4-6,11,14,16-18H,7-10H2,1-3H3
InChIKeyZUSRTLNXQLMFOJ-UHFFFAOYSA-N
XLogP1.78
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64612982
N-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64612117
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propane-1,2-diol
CID 79682242
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]propane-1,2-diol
CID 71862901
N-[[4-methoxy-3-(2-methylsulfonylethylsulfanylmethyl)phenyl]methyl]propan-2-amine
CID 64609414
3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propane-1,2-diol
CID 82849672
N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine
CID 64610295
1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 79682975
N-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N,2-dimethylbutan-2-amine
CID 63982927
N-[[3-[[ethyl(propan-2-yl)amino]methyl]-4-methoxyphenyl]methyl]propan-2-amine
CID 62018907
N-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methylcyclopropanamine
CID 62018353
5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid
CID 79671982

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol (CID 79672170) is 3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol is COc1ccc(CNC(C)C)cc1CSCC(O)CO.
What is the InChIKey of 3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol?
The InChIKey is ZUSRTLNXQLMFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-11(2)16-7-12-4-5-15(19-3)13(6-12)9-20-10-14(18)8-17/h4-6,11,14,16-18H,7-10H2,1-3H3.
What are the key properties of 3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol?
3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol has a molecular weight of 299.44 g/mol, XLogP of 1.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 79672170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).