O-hexan-3-yl methylsulfanylmethanethioate

C8H16OS2 — CID 134886877

IUPACO-hexan-3-yl methylsulfanylmethanethioate
SMILESCCCC(CC)OC(=S)SC
InChIInChI=1S/C8H16OS2/c1-4-6-7(5-2)9-8(10)11-3/h7H,4-6H2,1-3H3
InChIKeyWQOBQDKWXAEZOY-UHFFFAOYSA-N
MW192.35 g/mol
LogP3.23
Rot. Bonds4

About O-hexan-3-yl methylsulfanylmethanethioate

O-hexan-3-yl methylsulfanylmethanethioate (PubChem CID 134886877) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is O-hexan-3-yl methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-hexan-3-yl methylsulfanylmethanethioate
PubChem CID134886877
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC NameO-hexan-3-yl methylsulfanylmethanethioate
SMILESCCCC(CC)OC(=S)SC
InChIInChI=1S/C8H16OS2/c1-4-6-7(5-2)9-8(10)11-3/h7H,4-6H2,1-3H3
InChIKeyWQOBQDKWXAEZOY-UHFFFAOYSA-N
XLogP3.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 O-hexan-3-yl methylsulfanylmethanethioate?
The IUPAC name of O-hexan-3-yl methylsulfanylmethanethioate (CID 134886877) is O-hexan-3-yl methylsulfanylmethanethioate.
What is the SMILES notation for O-hexan-3-yl methylsulfanylmethanethioate?
The canonical SMILES for O-hexan-3-yl methylsulfanylmethanethioate is CCCC(CC)OC(=S)SC.
What is the InChIKey of O-hexan-3-yl methylsulfanylmethanethioate?
The InChIKey is WQOBQDKWXAEZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS2/c1-4-6-7(5-2)9-8(10)11-3/h7H,4-6H2,1-3H3.
What are the key properties of O-hexan-3-yl methylsulfanylmethanethioate?
O-hexan-3-yl methylsulfanylmethanethioate has a molecular weight of 192.35 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-hexan-3-yl methylsulfanylmethanethioate is sourced from PubChem (CID 134886877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).