4-chloro-1-(3-isothiocyanatophenyl)butane-1,2-diol

C11H12ClNO2S — CID 171893813

IUPAC4-chloro-1-(3-isothiocyanatophenyl)butane-1,2-diol
SMILESOC(CCCl)C(O)c1cccc(N=C=S)c1
InChIInChI=1S/C11H12ClNO2S/c12-5-4-10(14)11(15)8-2-1-3-9(6-8)13-7-16/h1-3,6,10-11,14-15H,4-5H2
InChIKeyVRXMZINVXZMZBE-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.44
Rot. Bonds5

About 4-chloro-1-(3-isothiocyanatophenyl)butane-1,2-diol

4-chloro-1-(3-isothiocyanatophenyl)butane-1,2-diol (PubChem CID 171893813) has the molecular formula C11H12ClNO2S and a molecular weight of 257.74 g/mol. Its IUPAC name is 4-chloro-1-(3-isothiocyanatophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-(3-isothiocyanatophenyl)butane-1,2-diol
PubChem CID171893813
Molecular FormulaC11H12ClNO2S
Molecular Weight257.74 g/mol
Exact Mass257.03
IUPAC Name4-chloro-1-(3-isothiocyanatophenyl)butane-1,2-diol
SMILESOC(CCCl)C(O)c1cccc(N=C=S)c1
InChIInChI=1S/C11H12ClNO2S/c12-5-4-10(14)11(15)8-2-1-3-9(6-8)13-7-16/h1-3,6,10-11,14-15H,4-5H2
InChIKeyVRXMZINVXZMZBE-UHFFFAOYSA-N
XLogP2.44
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 4-chloro-1-(3-isothiocyanatophenyl)butane-1,2-diol?
The IUPAC name of 4-chloro-1-(3-isothiocyanatophenyl)butane-1,2-diol (CID 171893813) is 4-chloro-1-(3-isothiocyanatophenyl)butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-(3-isothiocyanatophenyl)butane-1,2-diol?
The canonical SMILES for 4-chloro-1-(3-isothiocyanatophenyl)butane-1,2-diol is OC(CCCl)C(O)c1cccc(N=C=S)c1.
What is the InChIKey of 4-chloro-1-(3-isothiocyanatophenyl)butane-1,2-diol?
The InChIKey is VRXMZINVXZMZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2S/c12-5-4-10(14)11(15)8-2-1-3-9(6-8)13-7-16/h1-3,6,10-11,14-15H,4-5H2.
What are the key properties of 4-chloro-1-(3-isothiocyanatophenyl)butane-1,2-diol?
4-chloro-1-(3-isothiocyanatophenyl)butane-1,2-diol has a molecular weight of 257.74 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-isothiocyanatophenyl)butane-1,2-diol is sourced from PubChem (CID 171893813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).