2-[1-(isothiocyanatomethyl)cyclopentyl]thiophene

C11H13NS2 — CID 23348537

IUPAC2-[1-(isothiocyanatomethyl)cyclopentyl]thiophene
SMILESS=C=NCC1(c2cccs2)CCCC1
InChIInChI=1S/C11H13NS2/c13-9-12-8-11(5-1-2-6-11)10-4-3-7-14-10/h3-4,7H,1-2,5-6,8H2
InChIKeyYFULMWLDNLRCQO-UHFFFAOYSA-N
MW223.37 g/mol
LogP3.66
Rot. Bonds3

About 2-[1-(isothiocyanatomethyl)cyclopentyl]thiophene

2-[1-(isothiocyanatomethyl)cyclopentyl]thiophene (PubChem CID 23348537) has the molecular formula C11H13NS2 and a molecular weight of 223.37 g/mol. Its IUPAC name is 2-[1-(isothiocyanatomethyl)cyclopentyl]thiophene.

Molecular Properties

Compound Name2-[1-(isothiocyanatomethyl)cyclopentyl]thiophene
PubChem CID23348537
Molecular FormulaC11H13NS2
Molecular Weight223.37 g/mol
Exact Mass223.05
IUPAC Name2-[1-(isothiocyanatomethyl)cyclopentyl]thiophene
SMILESS=C=NCC1(c2cccs2)CCCC1
InChIInChI=1S/C11H13NS2/c13-9-12-8-11(5-1-2-6-11)10-4-3-7-14-10/h3-4,7H,1-2,5-6,8H2
InChIKeyYFULMWLDNLRCQO-UHFFFAOYSA-N
XLogP3.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
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-[1-(isothiocyanatomethyl)cyclopentyl]thiophene?
The IUPAC name of 2-[1-(isothiocyanatomethyl)cyclopentyl]thiophene (CID 23348537) is 2-[1-(isothiocyanatomethyl)cyclopentyl]thiophene.
What is the SMILES notation for 2-[1-(isothiocyanatomethyl)cyclopentyl]thiophene?
The canonical SMILES for 2-[1-(isothiocyanatomethyl)cyclopentyl]thiophene is S=C=NCC1(c2cccs2)CCCC1.
What is the InChIKey of 2-[1-(isothiocyanatomethyl)cyclopentyl]thiophene?
The InChIKey is YFULMWLDNLRCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS2/c13-9-12-8-11(5-1-2-6-11)10-4-3-7-14-10/h3-4,7H,1-2,5-6,8H2.
What are the key properties of 2-[1-(isothiocyanatomethyl)cyclopentyl]thiophene?
2-[1-(isothiocyanatomethyl)cyclopentyl]thiophene has a molecular weight of 223.37 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(isothiocyanatomethyl)cyclopentyl]thiophene is sourced from PubChem (CID 23348537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).