5-(isothiocyanatomethyl)-2,3-dimethylheptane

C11H21NS — CID 123571717

IUPAC5-(isothiocyanatomethyl)-2,3-dimethylheptane
SMILESCCC(CN=C=S)CC(C)C(C)C
InChIInChI=1S/C11H21NS/c1-5-11(7-12-8-13)6-10(4)9(2)3/h9-11H,5-7H2,1-4H3
InChIKeyWUBQFPVGQYDABG-UHFFFAOYSA-N
MW199.36 g/mol
LogP3.80
Rot. Bonds6

About 5-(isothiocyanatomethyl)-2,3-dimethylheptane

5-(isothiocyanatomethyl)-2,3-dimethylheptane (PubChem CID 123571717) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 5-(isothiocyanatomethyl)-2,3-dimethylheptane.

Molecular Properties

Compound Name5-(isothiocyanatomethyl)-2,3-dimethylheptane
PubChem CID123571717
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name5-(isothiocyanatomethyl)-2,3-dimethylheptane
SMILESCCC(CN=C=S)CC(C)C(C)C
InChIInChI=1S/C11H21NS/c1-5-11(7-12-8-13)6-10(4)9(2)3/h9-11H,5-7H2,1-4H3
InChIKeyWUBQFPVGQYDABG-UHFFFAOYSA-N
XLogP3.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 53.80
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 5-(isothiocyanatomethyl)-2,3-dimethylheptane?
The IUPAC name of 5-(isothiocyanatomethyl)-2,3-dimethylheptane (CID 123571717) is 5-(isothiocyanatomethyl)-2,3-dimethylheptane.
What is the SMILES notation for 5-(isothiocyanatomethyl)-2,3-dimethylheptane?
The canonical SMILES for 5-(isothiocyanatomethyl)-2,3-dimethylheptane is CCC(CN=C=S)CC(C)C(C)C.
What is the InChIKey of 5-(isothiocyanatomethyl)-2,3-dimethylheptane?
The InChIKey is WUBQFPVGQYDABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-5-11(7-12-8-13)6-10(4)9(2)3/h9-11H,5-7H2,1-4H3.
What are the key properties of 5-(isothiocyanatomethyl)-2,3-dimethylheptane?
5-(isothiocyanatomethyl)-2,3-dimethylheptane has a molecular weight of 199.36 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isothiocyanatomethyl)-2,3-dimethylheptane is sourced from PubChem (CID 123571717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).