pentan-3-yl carbamodithioate

C6H13NS2 — CID 87590917

IUPACpentan-3-yl carbamodithioate
SMILESCCC(CC)SC(N)=S
InChIInChI=1S/C6H13NS2/c1-3-5(4-2)9-6(7)8/h5H,3-4H2,1-2H3,(H2,7,8)
InChIKeyZVBSXFGAZCJJNE-UHFFFAOYSA-N
MW163.31 g/mol
LogP2.15
Rot. Bonds3

About pentan-3-yl carbamodithioate

pentan-3-yl carbamodithioate (PubChem CID 87590917) has the molecular formula C6H13NS2 and a molecular weight of 163.31 g/mol. Its IUPAC name is pentan-3-yl carbamodithioate.

Molecular Properties

Compound Namepentan-3-yl carbamodithioate
PubChem CID87590917
Molecular FormulaC6H13NS2
Molecular Weight163.31 g/mol
Exact Mass163.05
IUPAC Namepentan-3-yl carbamodithioate
SMILESCCC(CC)SC(N)=S
InChIInChI=1S/C6H13NS2/c1-3-5(4-2)9-6(7)8/h5H,3-4H2,1-2H3,(H2,7,8)
InChIKeyZVBSXFGAZCJJNE-UHFFFAOYSA-N
XLogP2.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl carbamodithioate?
The IUPAC name of pentan-3-yl carbamodithioate (CID 87590917) is pentan-3-yl carbamodithioate.
What is the SMILES notation for pentan-3-yl carbamodithioate?
The canonical SMILES for pentan-3-yl carbamodithioate is CCC(CC)SC(N)=S.
What is the InChIKey of pentan-3-yl carbamodithioate?
The InChIKey is ZVBSXFGAZCJJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS2/c1-3-5(4-2)9-6(7)8/h5H,3-4H2,1-2H3,(H2,7,8).
What are the key properties of pentan-3-yl carbamodithioate?
pentan-3-yl carbamodithioate has a molecular weight of 163.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl carbamodithioate is sourced from PubChem (CID 87590917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).