N-butan-2-yl-4-(iodomethyl)-1,3-dithiolan-2-imine

C8H14INS2 — CID 102480040

IUPACN-butan-2-yl-4-(iodomethyl)-1,3-dithiolan-2-imine
SMILESCCC(C)/N=C1\SCC(CI)S1
InChIInChI=1S/C8H14INS2/c1-3-6(2)10-8-11-5-7(4-9)12-8/h6-7H,3-5H2,1-2H3/b10-8+
InChIKeyMSXICUMSEFUMAS-CSKARUKUSA-N
MW315.25 g/mol
LogP3.42
Rot. Bonds3

About N-butan-2-yl-4-(iodomethyl)-1,3-dithiolan-2-imine

N-butan-2-yl-4-(iodomethyl)-1,3-dithiolan-2-imine (PubChem CID 102480040) has the molecular formula C8H14INS2 and a molecular weight of 315.25 g/mol. Its IUPAC name is N-butan-2-yl-4-(iodomethyl)-1,3-dithiolan-2-imine.

Molecular Properties

Compound NameN-butan-2-yl-4-(iodomethyl)-1,3-dithiolan-2-imine
PubChem CID102480040
Molecular FormulaC8H14INS2
Molecular Weight315.25 g/mol
Exact Mass314.96
IUPAC NameN-butan-2-yl-4-(iodomethyl)-1,3-dithiolan-2-imine
SMILESCCC(C)/N=C1\SCC(CI)S1
InChIInChI=1S/C8H14INS2/c1-3-6(2)10-8-11-5-7(4-9)12-8/h6-7H,3-5H2,1-2H3/b10-8+
InChIKeyMSXICUMSEFUMAS-CSKARUKUSA-N
XLogP3.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

4-Methyl-2-methylthio-1,3-thiazoline
CID 4689446
(4S)-4-methyl-2-methylsulfanyl-4,5-dihydro-1,3-thiazole
CID 40544049
4-Ethyl-2-methylsulfanyl-4,5-dihydro-1,3-thiazole
CID 69629236
N-butan-2-yl-1,3-dithiolan-2-imine
CID 20532351
(4R)-4-methyl-2-methylsulfanyl-4,5-dihydro-1,3-thiazole
CID 40543536
N-tert-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine
CID 42636802
N-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine
CID 102480041
N-butyl-4-(1-iodoethyl)-1,3-dithiolan-2-imine
CID 102480042
Diethyl-[4-(iodomethyl)-1,3-dithiolan-2-ylidene]azanium
CID 102480047
Diethyl-[4-(1-iodoethyl)-1,3-dithiolan-2-ylidene]azanium
CID 102480051
4-Methyl-2-propylsulfanyl-4,5-dihydro-1,3-thiazole
CID 126992900
4-(iodomethyl)-N-propan-2-yl-1,3-dithiolan-2-imine
CID 132544166

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-(iodomethyl)-1,3-dithiolan-2-imine?
The IUPAC name of N-butan-2-yl-4-(iodomethyl)-1,3-dithiolan-2-imine (CID 102480040) is N-butan-2-yl-4-(iodomethyl)-1,3-dithiolan-2-imine.
What is the SMILES notation for N-butan-2-yl-4-(iodomethyl)-1,3-dithiolan-2-imine?
The canonical SMILES for N-butan-2-yl-4-(iodomethyl)-1,3-dithiolan-2-imine is CCC(C)/N=C1\SCC(CI)S1.
What is the InChIKey of N-butan-2-yl-4-(iodomethyl)-1,3-dithiolan-2-imine?
The InChIKey is MSXICUMSEFUMAS-CSKARUKUSA-N. The full InChI is InChI=1S/C8H14INS2/c1-3-6(2)10-8-11-5-7(4-9)12-8/h6-7H,3-5H2,1-2H3/b10-8+.
What are the key properties of N-butan-2-yl-4-(iodomethyl)-1,3-dithiolan-2-imine?
N-butan-2-yl-4-(iodomethyl)-1,3-dithiolan-2-imine has a molecular weight of 315.25 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-(iodomethyl)-1,3-dithiolan-2-imine is sourced from PubChem (CID 102480040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).