2-ethylhexyl carbamodithioate;iron

C9H19FeNS2 — CID 161170944

IUPAC2-ethylhexyl carbamodithioate;iron
SMILESCCCCC(CC)CSC(N)=S.[Fe]
InChIInChI=1S/C9H19NS2.Fe/c1-3-5-6-8(4-2)7-12-9(10)11;/h8H,3-7H2,1-2H3,(H2,10,11);
InChIKeyURDZGDMDRWXSPJ-UHFFFAOYSA-N
MW261.24 g/mol
LogP3.18
Rot. Bonds6

About 2-ethylhexyl carbamodithioate;iron

2-ethylhexyl carbamodithioate;iron (PubChem CID 161170944) has the molecular formula C9H19FeNS2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-ethylhexyl carbamodithioate;iron.

Molecular Properties

Compound Name2-ethylhexyl carbamodithioate;iron
PubChem CID161170944
Molecular FormulaC9H19FeNS2
Molecular Weight261.24 g/mol
Exact Mass261.03
IUPAC Name2-ethylhexyl carbamodithioate;iron
SMILESCCCCC(CC)CSC(N)=S.[Fe]
InChIInChI=1S/C9H19NS2.Fe/c1-3-5-6-8(4-2)7-12-9(10)11;/h8H,3-7H2,1-2H3,(H2,10,11);
InChIKeyURDZGDMDRWXSPJ-UHFFFAOYSA-N
XLogP3.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-ethylhexyl carbamodithioate;iron 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

S-(2-ethylhexyl) 2-hydroxyethanethioate
CID 57180987
2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile
CID 123201122
(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
CID 92525109
2-ethylhexyl N-methylethanimidothioate
CID 155392215
3-(heptan-3-ylsulfanylmethyl)heptane
CID 134593171
2-ethylhexan-1-ol;iron
CID 22477032
3-(butylsulfanylmethyl)heptane
CID 54216540
2-(2-ethylhexoxy)ethanethioamide
CID 43128235
CID 159121999
CID 159121999
2-(4-butyloctyl)guanidine
CID 167172231
3-(2-ethylhexylsulfanyl)propan-1-amine
CID 66218302
(2S)-2-ethylhexan-1-amine
CID 6999997

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl carbamodithioate;iron?
The IUPAC name of 2-ethylhexyl carbamodithioate;iron (CID 161170944) is 2-ethylhexyl carbamodithioate;iron.
What is the SMILES notation for 2-ethylhexyl carbamodithioate;iron?
The canonical SMILES for 2-ethylhexyl carbamodithioate;iron is CCCCC(CC)CSC(N)=S.[Fe].
What is the InChIKey of 2-ethylhexyl carbamodithioate;iron?
The InChIKey is URDZGDMDRWXSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS2.Fe/c1-3-5-6-8(4-2)7-12-9(10)11;/h8H,3-7H2,1-2H3,(H2,10,11);.
What are the key properties of 2-ethylhexyl carbamodithioate;iron?
2-ethylhexyl carbamodithioate;iron has a molecular weight of 261.24 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl carbamodithioate;iron is sourced from PubChem (CID 161170944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).