(2-isothiocyanatophenyl)methanol

C8H7NOS — CID 87539708

IUPAC(2-isothiocyanatophenyl)methanol
SMILESOCc1ccccc1N=C=S
InChIInChI=1S/C8H7NOS/c10-5-7-3-1-2-4-8(7)9-6-11/h1-4,10H,5H2
InChIKeyCTXZBMRVYDCKPS-UHFFFAOYSA-N
MW165.22 g/mol
LogP1.91
Rot. Bonds2

About (2-isothiocyanatophenyl)methanol

(2-isothiocyanatophenyl)methanol (PubChem CID 87539708) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is (2-isothiocyanatophenyl)methanol.

Molecular Properties

Compound Name(2-isothiocyanatophenyl)methanol
PubChem CID87539708
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name(2-isothiocyanatophenyl)methanol
SMILESOCc1ccccc1N=C=S
InChIInChI=1S/C8H7NOS/c10-5-7-3-1-2-4-8(7)9-6-11/h1-4,10H,5H2
InChIKeyCTXZBMRVYDCKPS-UHFFFAOYSA-N
XLogP1.91
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-isothiocyanatophenyl)methanol?
The IUPAC name of (2-isothiocyanatophenyl)methanol (CID 87539708) is (2-isothiocyanatophenyl)methanol.
What is the SMILES notation for (2-isothiocyanatophenyl)methanol?
The canonical SMILES for (2-isothiocyanatophenyl)methanol is OCc1ccccc1N=C=S.
What is the InChIKey of (2-isothiocyanatophenyl)methanol?
The InChIKey is CTXZBMRVYDCKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c10-5-7-3-1-2-4-8(7)9-6-11/h1-4,10H,5H2.
What are the key properties of (2-isothiocyanatophenyl)methanol?
(2-isothiocyanatophenyl)methanol has a molecular weight of 165.22 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-isothiocyanatophenyl)methanol is sourced from PubChem (CID 87539708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).