1-(isothiocyanatomethyl)-2-methylcyclopentane

C8H13NS — CID 107418936

IUPAC1-(isothiocyanatomethyl)-2-methylcyclopentane
SMILESCC1CCCC1CN=C=S
InChIInChI=1S/C8H13NS/c1-7-3-2-4-8(7)5-9-6-10/h7-8H,2-5H2,1H3
InChIKeyZHVDCGGPBGUOIB-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.53
Rot. Bonds2

About 1-(isothiocyanatomethyl)-2-methylcyclopentane

1-(isothiocyanatomethyl)-2-methylcyclopentane (PubChem CID 107418936) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 1-(isothiocyanatomethyl)-2-methylcyclopentane.

Molecular Properties

Compound Name1-(isothiocyanatomethyl)-2-methylcyclopentane
PubChem CID107418936
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name1-(isothiocyanatomethyl)-2-methylcyclopentane
SMILESCC1CCCC1CN=C=S
InChIInChI=1S/C8H13NS/c1-7-3-2-4-8(7)5-9-6-10/h7-8H,2-5H2,1H3
InChIKeyZHVDCGGPBGUOIB-UHFFFAOYSA-N
XLogP2.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.53
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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Related Compounds

3-(Isothiocyanatomethyl)heptane
CID 16226768
3-Methylhexyl isothiocyanate
CID 536483
2-Propyl-butylisothiocyanate
CID 129864078
Cyclopentylmethyl isothiocyanate
CID 11137259
1-Isothiocyanatoethylcyclopentane
CID 20347048
5-(Isothiocyanatomethyl)-2,3-dimethylheptane
CID 123571717
(3R)-3-(isothiocyanatomethyl)heptane
CID 7131100
(3S)-3-(isothiocyanatomethyl)heptane
CID 7131101
(2-Isothiocyanatoethyl)cyclopentane
CID 28063947
1-Isothiocyanato-2,3-dimethylcyclopentane
CID 64921225
1-Ethyl-3-isothiocyanato-2-methylcyclopentane
CID 64922998
1-Ethyl-1-(isothiocyanatomethyl)cyclopentane
CID 105896034

Frequently Asked Questions

What is the IUPAC name of 1-(isothiocyanatomethyl)-2-methylcyclopentane?
The IUPAC name of 1-(isothiocyanatomethyl)-2-methylcyclopentane (CID 107418936) is 1-(isothiocyanatomethyl)-2-methylcyclopentane.
What is the SMILES notation for 1-(isothiocyanatomethyl)-2-methylcyclopentane?
The canonical SMILES for 1-(isothiocyanatomethyl)-2-methylcyclopentane is CC1CCCC1CN=C=S.
What is the InChIKey of 1-(isothiocyanatomethyl)-2-methylcyclopentane?
The InChIKey is ZHVDCGGPBGUOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-7-3-2-4-8(7)5-9-6-10/h7-8H,2-5H2,1H3.
What are the key properties of 1-(isothiocyanatomethyl)-2-methylcyclopentane?
1-(isothiocyanatomethyl)-2-methylcyclopentane has a molecular weight of 155.27 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isothiocyanatomethyl)-2-methylcyclopentane is sourced from PubChem (CID 107418936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).