3-(isothiocyanatomethyl)-2,4-dimethylpentane

C9H17NS — CID 102906502

IUPAC3-(isothiocyanatomethyl)-2,4-dimethylpentane
SMILESCC(C)C(CN=C=S)C(C)C
InChIInChI=1S/C9H17NS/c1-7(2)9(8(3)4)5-10-6-11/h7-9H,5H2,1-4H3
InChIKeyAJASBFXCGXYINQ-UHFFFAOYSA-N
MW171.31 g/mol
LogP3.02
Rot. Bonds4

About 3-(isothiocyanatomethyl)-2,4-dimethylpentane

3-(isothiocyanatomethyl)-2,4-dimethylpentane (PubChem CID 102906502) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 3-(isothiocyanatomethyl)-2,4-dimethylpentane.

Molecular Properties

Compound Name3-(isothiocyanatomethyl)-2,4-dimethylpentane
PubChem CID102906502
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name3-(isothiocyanatomethyl)-2,4-dimethylpentane
SMILESCC(C)C(CN=C=S)C(C)C
InChIInChI=1S/C9H17NS/c1-7(2)9(8(3)4)5-10-6-11/h7-9H,5H2,1-4H3
InChIKeyAJASBFXCGXYINQ-UHFFFAOYSA-N
XLogP3.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 53.02
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 3-(isothiocyanatomethyl)-2,4-dimethylpentane?
The IUPAC name of 3-(isothiocyanatomethyl)-2,4-dimethylpentane (CID 102906502) is 3-(isothiocyanatomethyl)-2,4-dimethylpentane.
What is the SMILES notation for 3-(isothiocyanatomethyl)-2,4-dimethylpentane?
The canonical SMILES for 3-(isothiocyanatomethyl)-2,4-dimethylpentane is CC(C)C(CN=C=S)C(C)C.
What is the InChIKey of 3-(isothiocyanatomethyl)-2,4-dimethylpentane?
The InChIKey is AJASBFXCGXYINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-7(2)9(8(3)4)5-10-6-11/h7-9H,5H2,1-4H3.
What are the key properties of 3-(isothiocyanatomethyl)-2,4-dimethylpentane?
3-(isothiocyanatomethyl)-2,4-dimethylpentane has a molecular weight of 171.31 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isothiocyanatomethyl)-2,4-dimethylpentane is sourced from PubChem (CID 102906502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).