1-isothiocyanato-2-prop-1-en-2-ylbenzene

C10H9NS — CID 139616669

IUPAC1-isothiocyanato-2-prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1N=C=S
InChIInChI=1S/C10H9NS/c1-8(2)9-5-3-4-6-10(9)11-7-12/h3-6H,1H2,2H3
InChIKeyLBXDHXSSTJUGOH-UHFFFAOYSA-N
MW175.26 g/mol
LogP3.45
Rot. Bonds2

About 1-isothiocyanato-2-prop-1-en-2-ylbenzene

1-isothiocyanato-2-prop-1-en-2-ylbenzene (PubChem CID 139616669) has the molecular formula C10H9NS and a molecular weight of 175.26 g/mol. Its IUPAC name is 1-isothiocyanato-2-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name1-isothiocyanato-2-prop-1-en-2-ylbenzene
PubChem CID139616669
Molecular FormulaC10H9NS
Molecular Weight175.26 g/mol
Exact Mass175.05
IUPAC Name1-isothiocyanato-2-prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1N=C=S
InChIInChI=1S/C10H9NS/c1-8(2)9-5-3-4-6-10(9)11-7-12/h3-6H,1H2,2H3
InChIKeyLBXDHXSSTJUGOH-UHFFFAOYSA-N
XLogP3.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-isothiocyanato-2-prop-1-en-2-ylbenzene?
The IUPAC name of 1-isothiocyanato-2-prop-1-en-2-ylbenzene (CID 139616669) is 1-isothiocyanato-2-prop-1-en-2-ylbenzene.
What is the SMILES notation for 1-isothiocyanato-2-prop-1-en-2-ylbenzene?
The canonical SMILES for 1-isothiocyanato-2-prop-1-en-2-ylbenzene is C=C(C)c1ccccc1N=C=S.
What is the InChIKey of 1-isothiocyanato-2-prop-1-en-2-ylbenzene?
The InChIKey is LBXDHXSSTJUGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS/c1-8(2)9-5-3-4-6-10(9)11-7-12/h3-6H,1H2,2H3.
What are the key properties of 1-isothiocyanato-2-prop-1-en-2-ylbenzene?
1-isothiocyanato-2-prop-1-en-2-ylbenzene has a molecular weight of 175.26 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-2-prop-1-en-2-ylbenzene is sourced from PubChem (CID 139616669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).