1-isothiocyanato-4-propan-2-ylsulfinylbutane

C8H15NOS2 — CID 71699227

IUPAC1-isothiocyanato-4-propan-2-ylsulfinylbutane
SMILESCC(C)S(=O)CCCCN=C=S
InChIInChI=1S/C8H15NOS2/c1-8(2)12(10)6-4-3-5-9-7-11/h8H,3-6H2,1-2H3
InChIKeyBAXOKRWCEZXWMX-UHFFFAOYSA-N
MW205.35 g/mol
LogP2.03
Rot. Bonds6

About 1-isothiocyanato-4-propan-2-ylsulfinylbutane

1-isothiocyanato-4-propan-2-ylsulfinylbutane (PubChem CID 71699227) has the molecular formula C8H15NOS2 and a molecular weight of 205.35 g/mol. Its IUPAC name is 1-isothiocyanato-4-propan-2-ylsulfinylbutane.

Molecular Properties

Compound Name1-isothiocyanato-4-propan-2-ylsulfinylbutane
PubChem CID71699227
Molecular FormulaC8H15NOS2
Molecular Weight205.35 g/mol
Exact Mass205.06
IUPAC Name1-isothiocyanato-4-propan-2-ylsulfinylbutane
SMILESCC(C)S(=O)CCCCN=C=S
InChIInChI=1S/C8H15NOS2/c1-8(2)12(10)6-4-3-5-9-7-11/h8H,3-6H2,1-2H3
InChIKeyBAXOKRWCEZXWMX-UHFFFAOYSA-N
XLogP2.03
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-4-propan-2-ylsulfinylbutane?
The IUPAC name of 1-isothiocyanato-4-propan-2-ylsulfinylbutane (CID 71699227) is 1-isothiocyanato-4-propan-2-ylsulfinylbutane.
What is the SMILES notation for 1-isothiocyanato-4-propan-2-ylsulfinylbutane?
The canonical SMILES for 1-isothiocyanato-4-propan-2-ylsulfinylbutane is CC(C)S(=O)CCCCN=C=S.
What is the InChIKey of 1-isothiocyanato-4-propan-2-ylsulfinylbutane?
The InChIKey is BAXOKRWCEZXWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS2/c1-8(2)12(10)6-4-3-5-9-7-11/h8H,3-6H2,1-2H3.
What are the key properties of 1-isothiocyanato-4-propan-2-ylsulfinylbutane?
1-isothiocyanato-4-propan-2-ylsulfinylbutane has a molecular weight of 205.35 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-propan-2-ylsulfinylbutane is sourced from PubChem (CID 71699227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).