CID 158814138

C4H9NNaS2 — CID 158814138

IUPAC—
SMILESCCCSC(N)=S.[Na]
InChIInChI=1S/C4H9NS2.Na/c1-2-3-7-4(5)6;/h2-3H2,1H3,(H2,5,6);
InChIKeyIVBBDQIZOUYEMK-UHFFFAOYSA-N
MW158.25 g/mol
LogP0.99
Rot. Bonds2

About CID 158814138

CID 158814138 (PubChem CID 158814138) has the molecular formula C4H9NNaS2 and a molecular weight of 158.25 g/mol.

Molecular Properties

Compound NameCID 158814138
PubChem CID158814138
Molecular FormulaC4H9NNaS2
Molecular Weight158.25 g/mol
Exact Mass158.01
IUPAC Name—
SMILESCCCSC(N)=S.[Na]
InChIInChI=1S/C4H9NS2.Na/c1-2-3-7-4(5)6;/h2-3H2,1H3,(H2,5,6);
InChIKeyIVBBDQIZOUYEMK-UHFFFAOYSA-N
XLogP0.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hexyl carbamodithioate
CID 3845102
n-Butyl dithiocarbamate
CID 10992002
Propyl dithiocarbamate
CID 12829219
Tetramethylenedithiocarbamate
CID 14574161
Propylene bis-dithiocarbamate
CID 17802943
Isopropyldithiocarbamat
CID 22496638
s-Butyl dithiocarbamate
CID 88417574
3-Methylbutyl carbamodithioate
CID 88967207
Isobutyl dithiocarbamate
CID 129705237
propyl N-fluorocarbamodithioate
CID 174631138
1,3-Propylene bis(dithiocarbamate)
CID 146036067
Amyldithiocarbamat
CID 20025700

Frequently Asked Questions

What is the IUPAC name of CID 158814138?
The IUPAC name of CID 158814138 (CID 158814138) is not available.
What is the SMILES notation for CID 158814138?
The canonical SMILES for CID 158814138 is CCCSC(N)=S.[Na].
What is the InChIKey of CID 158814138?
The InChIKey is IVBBDQIZOUYEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NS2.Na/c1-2-3-7-4(5)6;/h2-3H2,1H3,(H2,5,6);.
What are the key properties of CID 158814138?
CID 158814138 has a molecular weight of 158.25 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158814138 is sourced from PubChem (CID 158814138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).