O-[(E,3S)-hept-4-en-3-yl] N-methylcarbamothioate

C9H17NOS — CID 100979352

IUPACO-[(E,3S)-hept-4-en-3-yl] N-methylcarbamothioate
SMILESCC/C=C/[C@H](CC)OC(=S)NC
InChIInChI=1S/C9H17NOS/c1-4-6-7-8(5-2)11-9(12)10-3/h6-8H,4-5H2,1-3H3,(H,10,12)/b7-6+/t8-/m0/s1
InChIKeyFYHHUBKWAFWYAA-CZEYKFRCSA-N
MW187.31 g/mol
LogP2.25
Rot. Bonds4

About O-[(E,3S)-hept-4-en-3-yl] N-methylcarbamothioate

O-[(E,3S)-hept-4-en-3-yl] N-methylcarbamothioate (PubChem CID 100979352) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is O-[(E,3S)-hept-4-en-3-yl] N-methylcarbamothioate.

Molecular Properties

Compound NameO-[(E,3S)-hept-4-en-3-yl] N-methylcarbamothioate
PubChem CID100979352
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC NameO-[(E,3S)-hept-4-en-3-yl] N-methylcarbamothioate
SMILESCC/C=C/[C@H](CC)OC(=S)NC
InChIInChI=1S/C9H17NOS/c1-4-6-7-8(5-2)11-9(12)10-3/h6-8H,4-5H2,1-3H3,(H,10,12)/b7-6+/t8-/m0/s1
InChIKeyFYHHUBKWAFWYAA-CZEYKFRCSA-N
XLogP2.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[(E,3S)-hept-4-en-3-yl] N-methylcarbamothioate?
The IUPAC name of O-[(E,3S)-hept-4-en-3-yl] N-methylcarbamothioate (CID 100979352) is O-[(E,3S)-hept-4-en-3-yl] N-methylcarbamothioate.
What is the SMILES notation for O-[(E,3S)-hept-4-en-3-yl] N-methylcarbamothioate?
The canonical SMILES for O-[(E,3S)-hept-4-en-3-yl] N-methylcarbamothioate is CC/C=C/[C@H](CC)OC(=S)NC.
What is the InChIKey of O-[(E,3S)-hept-4-en-3-yl] N-methylcarbamothioate?
The InChIKey is FYHHUBKWAFWYAA-CZEYKFRCSA-N. The full InChI is InChI=1S/C9H17NOS/c1-4-6-7-8(5-2)11-9(12)10-3/h6-8H,4-5H2,1-3H3,(H,10,12)/b7-6+/t8-/m0/s1.
What are the key properties of O-[(E,3S)-hept-4-en-3-yl] N-methylcarbamothioate?
O-[(E,3S)-hept-4-en-3-yl] N-methylcarbamothioate has a molecular weight of 187.31 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(E,3S)-hept-4-en-3-yl] N-methylcarbamothioate is sourced from PubChem (CID 100979352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).