1-isothiocyanato-4-(2-methylpropylsulfinyl)butane

C9H17NOS2 — CID 71603940

IUPAC1-isothiocyanato-4-(2-methylpropylsulfinyl)butane
SMILESCC(C)CS(=O)CCCCN=C=S
InChIInChI=1S/C9H17NOS2/c1-9(2)7-13(11)6-4-3-5-10-8-12/h9H,3-7H2,1-2H3
InChIKeyPWZIGQBKOZNVPS-UHFFFAOYSA-N
MW219.37 g/mol
LogP2.27
Rot. Bonds7

About 1-isothiocyanato-4-(2-methylpropylsulfinyl)butane

1-isothiocyanato-4-(2-methylpropylsulfinyl)butane (PubChem CID 71603940) has the molecular formula C9H17NOS2 and a molecular weight of 219.37 g/mol. Its IUPAC name is 1-isothiocyanato-4-(2-methylpropylsulfinyl)butane.

Molecular Properties

Compound Name1-isothiocyanato-4-(2-methylpropylsulfinyl)butane
PubChem CID71603940
Molecular FormulaC9H17NOS2
Molecular Weight219.37 g/mol
Exact Mass219.08
IUPAC Name1-isothiocyanato-4-(2-methylpropylsulfinyl)butane
SMILESCC(C)CS(=O)CCCCN=C=S
InChIInChI=1S/C9H17NOS2/c1-9(2)7-13(11)6-4-3-5-10-8-12/h9H,3-7H2,1-2H3
InChIKeyPWZIGQBKOZNVPS-UHFFFAOYSA-N
XLogP2.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 52.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-4-(2-methylpropylsulfinyl)butane?
The IUPAC name of 1-isothiocyanato-4-(2-methylpropylsulfinyl)butane (CID 71603940) is 1-isothiocyanato-4-(2-methylpropylsulfinyl)butane.
What is the SMILES notation for 1-isothiocyanato-4-(2-methylpropylsulfinyl)butane?
The canonical SMILES for 1-isothiocyanato-4-(2-methylpropylsulfinyl)butane is CC(C)CS(=O)CCCCN=C=S.
What is the InChIKey of 1-isothiocyanato-4-(2-methylpropylsulfinyl)butane?
The InChIKey is PWZIGQBKOZNVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS2/c1-9(2)7-13(11)6-4-3-5-10-8-12/h9H,3-7H2,1-2H3.
What are the key properties of 1-isothiocyanato-4-(2-methylpropylsulfinyl)butane?
1-isothiocyanato-4-(2-methylpropylsulfinyl)butane has a molecular weight of 219.37 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-(2-methylpropylsulfinyl)butane is sourced from PubChem (CID 71603940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).