1-isothiocyanato-3-methylhexane

C8H15NS — CID 536483

IUPAC1-isothiocyanato-3-methylhexane
SMILESCCCC(C)CCN=C=S
InChIInChI=1S/C8H15NS/c1-3-4-8(2)5-6-9-7-10/h8H,3-6H2,1-2H3
InChIKeyTXKNVIMTEJTWJQ-UHFFFAOYSA-N
MW157.28 g/mol
LogP2.92
Rot. Bonds5

About 1-isothiocyanato-3-methylhexane

1-isothiocyanato-3-methylhexane (PubChem CID 536483) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 1-isothiocyanato-3-methylhexane.

Molecular Properties

Compound Name1-isothiocyanato-3-methylhexane
PubChem CID536483
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name1-isothiocyanato-3-methylhexane
SMILESCCCC(C)CCN=C=S
InChIInChI=1S/C8H15NS/c1-3-4-8(2)5-6-9-7-10/h8H,3-6H2,1-2H3
InChIKeyTXKNVIMTEJTWJQ-UHFFFAOYSA-N
XLogP2.92
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-isothiocyanato-3-methylhexane?
The IUPAC name of 1-isothiocyanato-3-methylhexane (CID 536483) is 1-isothiocyanato-3-methylhexane.
What is the SMILES notation for 1-isothiocyanato-3-methylhexane?
The canonical SMILES for 1-isothiocyanato-3-methylhexane is CCCC(C)CCN=C=S.
What is the InChIKey of 1-isothiocyanato-3-methylhexane?
The InChIKey is TXKNVIMTEJTWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-3-4-8(2)5-6-9-7-10/h8H,3-6H2,1-2H3.
What are the key properties of 1-isothiocyanato-3-methylhexane?
1-isothiocyanato-3-methylhexane has a molecular weight of 157.28 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-3-methylhexane is sourced from PubChem (CID 536483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).