1-[4-(2-isothiocyanatoethoxy)phenyl]propan-2-ol

C12H15NO2S — CID 56629229

IUPAC1-[4-(2-isothiocyanatoethoxy)phenyl]propan-2-ol
SMILESCC(O)Cc1ccc(OCCN=C=S)cc1
InChIInChI=1S/C12H15NO2S/c1-10(14)8-11-2-4-12(5-3-11)15-7-6-13-9-16/h2-5,10,14H,6-8H2,1H3
InChIKeyMBYRPNSMBNNVIZ-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.09
Rot. Bonds6

About 1-[4-(2-isothiocyanatoethoxy)phenyl]propan-2-ol

1-[4-(2-isothiocyanatoethoxy)phenyl]propan-2-ol (PubChem CID 56629229) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-[4-(2-isothiocyanatoethoxy)phenyl]propan-2-ol.

Molecular Properties

Compound Name1-[4-(2-isothiocyanatoethoxy)phenyl]propan-2-ol
PubChem CID56629229
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name1-[4-(2-isothiocyanatoethoxy)phenyl]propan-2-ol
SMILESCC(O)Cc1ccc(OCCN=C=S)cc1
InChIInChI=1S/C12H15NO2S/c1-10(14)8-11-2-4-12(5-3-11)15-7-6-13-9-16/h2-5,10,14H,6-8H2,1H3
InChIKeyMBYRPNSMBNNVIZ-UHFFFAOYSA-N
XLogP2.09
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methoxybutoxy)phenyl]propan-2-ol
CID 104648035
1-[4-(3-fluoropropoxy)phenyl]propan-2-ol
CID 115495812
4-[4-(2-hydroxypropyl)phenoxy]butan-1-ol
CID 115495833
5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile
CID 113323096
2-[4-(2-hydroxypropyl)phenoxy]acetamide
CID 115495800
methyl 3-[4-(2-hydroxypropyl)phenoxy]propanoate
CID 113323144
5-[4-(2-hydroxypropyl)phenoxy]-2,2-dimethylpentanenitrile
CID 115495729
1-[4-[(Z)-2,3-dichloroprop-2-enoxy]phenyl]propan-2-ol
CID 115495734
1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-ol
CID 115495880
1-[4-(3-methylbut-2-enoxy)phenyl]propan-2-ol
CID 115495898
1-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-ol
CID 113323114
1-[4-[(3-bromophenyl)methoxy]phenyl]propan-2-ol
CID 115495740

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-isothiocyanatoethoxy)phenyl]propan-2-ol?
The IUPAC name of 1-[4-(2-isothiocyanatoethoxy)phenyl]propan-2-ol (CID 56629229) is 1-[4-(2-isothiocyanatoethoxy)phenyl]propan-2-ol.
What is the SMILES notation for 1-[4-(2-isothiocyanatoethoxy)phenyl]propan-2-ol?
The canonical SMILES for 1-[4-(2-isothiocyanatoethoxy)phenyl]propan-2-ol is CC(O)Cc1ccc(OCCN=C=S)cc1.
What is the InChIKey of 1-[4-(2-isothiocyanatoethoxy)phenyl]propan-2-ol?
The InChIKey is MBYRPNSMBNNVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-10(14)8-11-2-4-12(5-3-11)15-7-6-13-9-16/h2-5,10,14H,6-8H2,1H3.
What are the key properties of 1-[4-(2-isothiocyanatoethoxy)phenyl]propan-2-ol?
1-[4-(2-isothiocyanatoethoxy)phenyl]propan-2-ol has a molecular weight of 237.32 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-isothiocyanatoethoxy)phenyl]propan-2-ol is sourced from PubChem (CID 56629229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).