3-methylbutyl carbamodithioate

C6H13NS2 — CID 88967207

IUPAC3-methylbutyl carbamodithioate
SMILESCC(C)CCSC(N)=S
InChIInChI=1S/C6H13NS2/c1-5(2)3-4-9-6(7)8/h5H,3-4H2,1-2H3,(H2,7,8)
InChIKeyARIDPXNEHSCZJA-UHFFFAOYSA-N
MW163.31 g/mol
LogP2.01
Rot. Bonds3

About 3-methylbutyl carbamodithioate

3-methylbutyl carbamodithioate (PubChem CID 88967207) has the molecular formula C6H13NS2 and a molecular weight of 163.31 g/mol. Its IUPAC name is 3-methylbutyl carbamodithioate.

Molecular Properties

Compound Name3-methylbutyl carbamodithioate
PubChem CID88967207
Molecular FormulaC6H13NS2
Molecular Weight163.31 g/mol
Exact Mass163.05
IUPAC Name3-methylbutyl carbamodithioate
SMILESCC(C)CCSC(N)=S
InChIInChI=1S/C6H13NS2/c1-5(2)3-4-9-6(7)8/h5H,3-4H2,1-2H3,(H2,7,8)
InChIKeyARIDPXNEHSCZJA-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
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 3-methylbutyl carbamodithioate?
The IUPAC name of 3-methylbutyl carbamodithioate (CID 88967207) is 3-methylbutyl carbamodithioate.
What is the SMILES notation for 3-methylbutyl carbamodithioate?
The canonical SMILES for 3-methylbutyl carbamodithioate is CC(C)CCSC(N)=S.
What is the InChIKey of 3-methylbutyl carbamodithioate?
The InChIKey is ARIDPXNEHSCZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS2/c1-5(2)3-4-9-6(7)8/h5H,3-4H2,1-2H3,(H2,7,8).
What are the key properties of 3-methylbutyl carbamodithioate?
3-methylbutyl carbamodithioate has a molecular weight of 163.31 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl carbamodithioate is sourced from PubChem (CID 88967207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).