hexyl carbamodithioate

C7H15NS2 — CID 3845102

IUPAChexyl carbamodithioate
SMILESCCCCCCSC(N)=S
InChIInChI=1S/C7H15NS2/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3,(H2,8,9)
InChIKeyJFHCOUYPNMBIGD-UHFFFAOYSA-N
MW177.34 g/mol
LogP2.54
Rot. Bonds5

About hexyl carbamodithioate

hexyl carbamodithioate (PubChem CID 3845102) has the molecular formula C7H15NS2 and a molecular weight of 177.34 g/mol. Its IUPAC name is hexyl carbamodithioate.

Molecular Properties

Compound Namehexyl carbamodithioate
PubChem CID3845102
Molecular FormulaC7H15NS2
Molecular Weight177.34 g/mol
Exact Mass177.06
IUPAC Namehexyl carbamodithioate
SMILESCCCCCCSC(N)=S
InChIInChI=1S/C7H15NS2/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3,(H2,8,9)
InChIKeyJFHCOUYPNMBIGD-UHFFFAOYSA-N
XLogP2.54
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl carbamodithioate?
The IUPAC name of hexyl carbamodithioate (CID 3845102) is hexyl carbamodithioate.
What is the SMILES notation for hexyl carbamodithioate?
The canonical SMILES for hexyl carbamodithioate is CCCCCCSC(N)=S.
What is the InChIKey of hexyl carbamodithioate?
The InChIKey is JFHCOUYPNMBIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS2/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3,(H2,8,9).
What are the key properties of hexyl carbamodithioate?
hexyl carbamodithioate has a molecular weight of 177.34 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl carbamodithioate is sourced from PubChem (CID 3845102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).