1-[1-(isothiocyanatomethyl)cyclopropyl]-4-propylbenzene

C14H17NS — CID 23348554

IUPAC1-[1-(isothiocyanatomethyl)cyclopropyl]-4-propylbenzene
SMILESCCCc1ccc(C2(CN=C=S)CC2)cc1
InChIInChI=1S/C14H17NS/c1-2-3-12-4-6-13(7-5-12)14(8-9-14)10-15-11-16/h4-7H,2-3,8-10H2,1H3
InChIKeyJYDXETUMGLFGMA-UHFFFAOYSA-N
MW231.36 g/mol
LogP3.77
Rot. Bonds5

About 1-[1-(isothiocyanatomethyl)cyclopropyl]-4-propylbenzene

1-[1-(isothiocyanatomethyl)cyclopropyl]-4-propylbenzene (PubChem CID 23348554) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is 1-[1-(isothiocyanatomethyl)cyclopropyl]-4-propylbenzene.

Molecular Properties

Compound Name1-[1-(isothiocyanatomethyl)cyclopropyl]-4-propylbenzene
PubChem CID23348554
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC Name1-[1-(isothiocyanatomethyl)cyclopropyl]-4-propylbenzene
SMILESCCCc1ccc(C2(CN=C=S)CC2)cc1
InChIInChI=1S/C14H17NS/c1-2-3-12-4-6-13(7-5-12)14(8-9-14)10-15-11-16/h4-7H,2-3,8-10H2,1H3
InChIKeyJYDXETUMGLFGMA-UHFFFAOYSA-N
XLogP3.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 53.77
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-[1-(isothiocyanatomethyl)cyclopropyl]-4-propylbenzene?
The IUPAC name of 1-[1-(isothiocyanatomethyl)cyclopropyl]-4-propylbenzene (CID 23348554) is 1-[1-(isothiocyanatomethyl)cyclopropyl]-4-propylbenzene.
What is the SMILES notation for 1-[1-(isothiocyanatomethyl)cyclopropyl]-4-propylbenzene?
The canonical SMILES for 1-[1-(isothiocyanatomethyl)cyclopropyl]-4-propylbenzene is CCCc1ccc(C2(CN=C=S)CC2)cc1.
What is the InChIKey of 1-[1-(isothiocyanatomethyl)cyclopropyl]-4-propylbenzene?
The InChIKey is JYDXETUMGLFGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NS/c1-2-3-12-4-6-13(7-5-12)14(8-9-14)10-15-11-16/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 1-[1-(isothiocyanatomethyl)cyclopropyl]-4-propylbenzene?
1-[1-(isothiocyanatomethyl)cyclopropyl]-4-propylbenzene has a molecular weight of 231.36 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(isothiocyanatomethyl)cyclopropyl]-4-propylbenzene is sourced from PubChem (CID 23348554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).