O-methyl methanethioate;3-phenylpropan-1-ol;thiadiazole

C13H18N2O2S2 — CID 175243087

IUPACO-methyl methanethioate;3-phenylpropan-1-ol;thiadiazole
SMILESCOC=S.OCCCc1ccccc1.c1csnn1
InChIInChI=1S/C9H12O.C2H2N2S.C2H4OS/c10-8-4-7-9-5-2-1-3-6-9;1-2-5-4-3-1;1-3-2-4/h1-3,5-6,10H,4,7-8H2;1-2H;2H,1H3
InChIKeyJLELFRCSZDPYQQ-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.74
Rot. Bonds4

About O-methyl methanethioate;3-phenylpropan-1-ol;thiadiazole

O-methyl methanethioate;3-phenylpropan-1-ol;thiadiazole (PubChem CID 175243087) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is O-methyl methanethioate;3-phenylpropan-1-ol;thiadiazole.

Molecular Properties

Compound NameO-methyl methanethioate;3-phenylpropan-1-ol;thiadiazole
PubChem CID175243087
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC NameO-methyl methanethioate;3-phenylpropan-1-ol;thiadiazole
SMILESCOC=S.OCCCc1ccccc1.c1csnn1
InChIInChI=1S/C9H12O.C2H2N2S.C2H4OS/c10-8-4-7-9-5-2-1-3-6-9;1-2-5-4-3-1;1-3-2-4/h1-3,5-6,10H,4,7-8H2;1-2H;2H,1H3
InChIKeyJLELFRCSZDPYQQ-UHFFFAOYSA-N
XLogP2.74
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of O-methyl methanethioate;3-phenylpropan-1-ol;thiadiazole?
The IUPAC name of O-methyl methanethioate;3-phenylpropan-1-ol;thiadiazole (CID 175243087) is O-methyl methanethioate;3-phenylpropan-1-ol;thiadiazole.
What is the SMILES notation for O-methyl methanethioate;3-phenylpropan-1-ol;thiadiazole?
The canonical SMILES for O-methyl methanethioate;3-phenylpropan-1-ol;thiadiazole is COC=S.OCCCc1ccccc1.c1csnn1.
What is the InChIKey of O-methyl methanethioate;3-phenylpropan-1-ol;thiadiazole?
The InChIKey is JLELFRCSZDPYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O.C2H2N2S.C2H4OS/c10-8-4-7-9-5-2-1-3-6-9;1-2-5-4-3-1;1-3-2-4/h1-3,5-6,10H,4,7-8H2;1-2H;2H,1H3.
What are the key properties of O-methyl methanethioate;3-phenylpropan-1-ol;thiadiazole?
O-methyl methanethioate;3-phenylpropan-1-ol;thiadiazole has a molecular weight of 298.43 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl methanethioate;3-phenylpropan-1-ol;thiadiazole is sourced from PubChem (CID 175243087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).