1-isothiocyanato-6-propan-2-ylsulfinylhexane

C10H19NOS2 — CID 71699319

IUPAC1-isothiocyanato-6-propan-2-ylsulfinylhexane
SMILESCC(C)S(=O)CCCCCCN=C=S
InChIInChI=1S/C10H19NOS2/c1-10(2)14(12)8-6-4-3-5-7-11-9-13/h10H,3-8H2,1-2H3
InChIKeyMPUNTFAHJSTZGR-UHFFFAOYSA-N
MW233.40 g/mol
LogP2.81
Rot. Bonds8

About 1-isothiocyanato-6-propan-2-ylsulfinylhexane

1-isothiocyanato-6-propan-2-ylsulfinylhexane (PubChem CID 71699319) has the molecular formula C10H19NOS2 and a molecular weight of 233.40 g/mol. Its IUPAC name is 1-isothiocyanato-6-propan-2-ylsulfinylhexane.

Molecular Properties

Compound Name1-isothiocyanato-6-propan-2-ylsulfinylhexane
PubChem CID71699319
Molecular FormulaC10H19NOS2
Molecular Weight233.40 g/mol
Exact Mass233.09
IUPAC Name1-isothiocyanato-6-propan-2-ylsulfinylhexane
SMILESCC(C)S(=O)CCCCCCN=C=S
InChIInChI=1S/C10H19NOS2/c1-10(2)14(12)8-6-4-3-5-7-11-9-13/h10H,3-8H2,1-2H3
InChIKeyMPUNTFAHJSTZGR-UHFFFAOYSA-N
XLogP2.81
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 52.81
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-6-propan-2-ylsulfinylhexane?
The IUPAC name of 1-isothiocyanato-6-propan-2-ylsulfinylhexane (CID 71699319) is 1-isothiocyanato-6-propan-2-ylsulfinylhexane.
What is the SMILES notation for 1-isothiocyanato-6-propan-2-ylsulfinylhexane?
The canonical SMILES for 1-isothiocyanato-6-propan-2-ylsulfinylhexane is CC(C)S(=O)CCCCCCN=C=S.
What is the InChIKey of 1-isothiocyanato-6-propan-2-ylsulfinylhexane?
The InChIKey is MPUNTFAHJSTZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS2/c1-10(2)14(12)8-6-4-3-5-7-11-9-13/h10H,3-8H2,1-2H3.
What are the key properties of 1-isothiocyanato-6-propan-2-ylsulfinylhexane?
1-isothiocyanato-6-propan-2-ylsulfinylhexane has a molecular weight of 233.40 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-6-propan-2-ylsulfinylhexane is sourced from PubChem (CID 71699319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).