1-iodo-1-isothiocyanato-2-methylpropane

C5H8INS — CID 88781498

IUPAC1-iodo-1-isothiocyanato-2-methylpropane
SMILESCC(C)C(I)N=C=S
InChIInChI=1S/C5H8INS/c1-4(2)5(6)7-3-8/h4-5H,1-2H3
InChIKeyRTHFDZKYHZWKBU-UHFFFAOYSA-N
MW241.10 g/mol
LogP2.51
Rot. Bonds2

About 1-iodo-1-isothiocyanato-2-methylpropane

1-iodo-1-isothiocyanato-2-methylpropane (PubChem CID 88781498) has the molecular formula C5H8INS and a molecular weight of 241.10 g/mol. Its IUPAC name is 1-iodo-1-isothiocyanato-2-methylpropane.

Molecular Properties

Compound Name1-iodo-1-isothiocyanato-2-methylpropane
PubChem CID88781498
Molecular FormulaC5H8INS
Molecular Weight241.10 g/mol
Exact Mass240.94
IUPAC Name1-iodo-1-isothiocyanato-2-methylpropane
SMILESCC(C)C(I)N=C=S
InChIInChI=1S/C5H8INS/c1-4(2)5(6)7-3-8/h4-5H,1-2H3
InChIKeyRTHFDZKYHZWKBU-UHFFFAOYSA-N
XLogP2.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.10
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-iodo-1-isothiocyanato-2-methylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-iodo-1-isothiocyanatoethane
CID 19069723
1-isothiocyanatoethanamine
CID 18704976
1-bromo-1-isothiocyanatoethane
CID 19069709
(2S)-2-isothiocyanatopropanoic acid
CID 95479570
2-isothiocyanatopropanoic acid
CID 53430545
methyl (2R)-2-isothiocyanato-3-methylbutanoate
CID 7160616
(1-chloro-2-isothiocyanatopropyl)benzene
CID 12697698
(2R)-2-isothiocyanato-6-methylheptane
CID 7160562
5-isothiocyanatohexanoic acid
CID 87482879
2-isothiocyanato-N-methyl-N-propan-2-ylpropan-1-amine
CID 130573901
1-isothiocyanatoethyl acetate
CID 87196240
methyl (2R)-2-isothiocyanatopropanoate
CID 7131461

Frequently Asked Questions

What is the IUPAC name of 1-iodo-1-isothiocyanato-2-methylpropane?
The IUPAC name of 1-iodo-1-isothiocyanato-2-methylpropane (CID 88781498) is 1-iodo-1-isothiocyanato-2-methylpropane.
What is the SMILES notation for 1-iodo-1-isothiocyanato-2-methylpropane?
The canonical SMILES for 1-iodo-1-isothiocyanato-2-methylpropane is CC(C)C(I)N=C=S.
What is the InChIKey of 1-iodo-1-isothiocyanato-2-methylpropane?
The InChIKey is RTHFDZKYHZWKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8INS/c1-4(2)5(6)7-3-8/h4-5H,1-2H3.
What are the key properties of 1-iodo-1-isothiocyanato-2-methylpropane?
1-iodo-1-isothiocyanato-2-methylpropane has a molecular weight of 241.10 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-1-isothiocyanato-2-methylpropane is sourced from PubChem (CID 88781498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).