1-ethylsulfinyl-5-isothiocyanatopentane

C8H15NOS2 — CID 90009792

IUPAC1-ethylsulfinyl-5-isothiocyanatopentane
SMILESCCS(=O)CCCCCN=C=S
InChIInChI=1S/C8H15NOS2/c1-2-12(10)7-5-3-4-6-9-8-11/h2-7H2,1H3
InChIKeyBTTQRCJQMGUWNC-UHFFFAOYSA-N
MW205.35 g/mol
LogP2.03
Rot. Bonds7

About 1-ethylsulfinyl-5-isothiocyanatopentane

1-ethylsulfinyl-5-isothiocyanatopentane (PubChem CID 90009792) has the molecular formula C8H15NOS2 and a molecular weight of 205.35 g/mol. Its IUPAC name is 1-ethylsulfinyl-5-isothiocyanatopentane.

Molecular Properties

Compound Name1-ethylsulfinyl-5-isothiocyanatopentane
PubChem CID90009792
Molecular FormulaC8H15NOS2
Molecular Weight205.35 g/mol
Exact Mass205.06
IUPAC Name1-ethylsulfinyl-5-isothiocyanatopentane
SMILESCCS(=O)CCCCCN=C=S
InChIInChI=1S/C8H15NOS2/c1-2-12(10)7-5-3-4-6-9-8-11/h2-7H2,1H3
InChIKeyBTTQRCJQMGUWNC-UHFFFAOYSA-N
XLogP2.03
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.35
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-ethylsulfinyl-5-isothiocyanatopentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfinyl-5-isothiocyanatopentane?
The IUPAC name of 1-ethylsulfinyl-5-isothiocyanatopentane (CID 90009792) is 1-ethylsulfinyl-5-isothiocyanatopentane.
What is the SMILES notation for 1-ethylsulfinyl-5-isothiocyanatopentane?
The canonical SMILES for 1-ethylsulfinyl-5-isothiocyanatopentane is CCS(=O)CCCCCN=C=S.
What is the InChIKey of 1-ethylsulfinyl-5-isothiocyanatopentane?
The InChIKey is BTTQRCJQMGUWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS2/c1-2-12(10)7-5-3-4-6-9-8-11/h2-7H2,1H3.
What are the key properties of 1-ethylsulfinyl-5-isothiocyanatopentane?
1-ethylsulfinyl-5-isothiocyanatopentane has a molecular weight of 205.35 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfinyl-5-isothiocyanatopentane is sourced from PubChem (CID 90009792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).