methanol;propyl carbamodithioate

C5H13NOS2 — CID 174248667

IUPACmethanol;propyl carbamodithioate
SMILESCCCSC(N)=S.CO
InChIInChI=1S/C4H9NS2.CH4O/c1-2-3-7-4(5)6;1-2/h2-3H2,1H3,(H2,5,6);2H,1H3
InChIKeyVVULJHQHDKEIOO-UHFFFAOYSA-N
MW167.30 g/mol
LogP0.98
Rot. Bonds2

About methanol;propyl carbamodithioate

methanol;propyl carbamodithioate (PubChem CID 174248667) has the molecular formula C5H13NOS2 and a molecular weight of 167.30 g/mol. Its IUPAC name is methanol;propyl carbamodithioate.

Molecular Properties

Compound Namemethanol;propyl carbamodithioate
PubChem CID174248667
Molecular FormulaC5H13NOS2
Molecular Weight167.30 g/mol
Exact Mass167.04
IUPAC Namemethanol;propyl carbamodithioate
SMILESCCCSC(N)=S.CO
InChIInChI=1S/C4H9NS2.CH4O/c1-2-3-7-4(5)6;1-2/h2-3H2,1H3,(H2,5,6);2H,1H3
InChIKeyVVULJHQHDKEIOO-UHFFFAOYSA-N
XLogP0.98
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
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 methanol;propyl carbamodithioate?
The IUPAC name of methanol;propyl carbamodithioate (CID 174248667) is methanol;propyl carbamodithioate.
What is the SMILES notation for methanol;propyl carbamodithioate?
The canonical SMILES for methanol;propyl carbamodithioate is CCCSC(N)=S.CO.
What is the InChIKey of methanol;propyl carbamodithioate?
The InChIKey is VVULJHQHDKEIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NS2.CH4O/c1-2-3-7-4(5)6;1-2/h2-3H2,1H3,(H2,5,6);2H,1H3.
What are the key properties of methanol;propyl carbamodithioate?
methanol;propyl carbamodithioate has a molecular weight of 167.30 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;propyl carbamodithioate is sourced from PubChem (CID 174248667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).