O-propan-2-yl N-(4-chloro-3-prop-2-ynoxyphenyl)carbamothioate

C13H14ClNO2S — CID 3001549

IUPACO-propan-2-yl N-(4-chloro-3-prop-2-ynoxyphenyl)carbamothioate
SMILESC#CCOc1cc(NC(=S)OC(C)C)ccc1Cl
InChIInChI=1S/C13H14ClNO2S/c1-4-7-16-12-8-10(5-6-11(12)14)15-13(18)17-9(2)3/h1,5-6,8-9H,7H2,2-3H3,(H,15,18)
InChIKeyZKJPSDGMTGNTBD-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.47
Rot. Bonds4

About O-propan-2-yl N-(4-chloro-3-prop-2-ynoxyphenyl)carbamothioate

O-propan-2-yl N-(4-chloro-3-prop-2-ynoxyphenyl)carbamothioate (PubChem CID 3001549) has the molecular formula C13H14ClNO2S and a molecular weight of 283.78 g/mol. Its IUPAC name is O-propan-2-yl N-(4-chloro-3-prop-2-ynoxyphenyl)carbamothioate.

Molecular Properties

Compound NameO-propan-2-yl N-(4-chloro-3-prop-2-ynoxyphenyl)carbamothioate
PubChem CID3001549
Molecular FormulaC13H14ClNO2S
Molecular Weight283.78 g/mol
Exact Mass283.04
IUPAC NameO-propan-2-yl N-(4-chloro-3-prop-2-ynoxyphenyl)carbamothioate
SMILESC#CCOc1cc(NC(=S)OC(C)C)ccc1Cl
InChIInChI=1S/C13H14ClNO2S/c1-4-7-16-12-8-10(5-6-11(12)14)15-13(18)17-9(2)3/h1,5-6,8-9H,7H2,2-3H3,(H,15,18)
InChIKeyZKJPSDGMTGNTBD-UHFFFAOYSA-N
XLogP3.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-propan-2-yl N-(4-chloro-3-prop-2-ynoxyphenyl)carbamothioate?
The IUPAC name of O-propan-2-yl N-(4-chloro-3-prop-2-ynoxyphenyl)carbamothioate (CID 3001549) is O-propan-2-yl N-(4-chloro-3-prop-2-ynoxyphenyl)carbamothioate.
What is the SMILES notation for O-propan-2-yl N-(4-chloro-3-prop-2-ynoxyphenyl)carbamothioate?
The canonical SMILES for O-propan-2-yl N-(4-chloro-3-prop-2-ynoxyphenyl)carbamothioate is C#CCOc1cc(NC(=S)OC(C)C)ccc1Cl.
What is the InChIKey of O-propan-2-yl N-(4-chloro-3-prop-2-ynoxyphenyl)carbamothioate?
The InChIKey is ZKJPSDGMTGNTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2S/c1-4-7-16-12-8-10(5-6-11(12)14)15-13(18)17-9(2)3/h1,5-6,8-9H,7H2,2-3H3,(H,15,18).
What are the key properties of O-propan-2-yl N-(4-chloro-3-prop-2-ynoxyphenyl)carbamothioate?
O-propan-2-yl N-(4-chloro-3-prop-2-ynoxyphenyl)carbamothioate has a molecular weight of 283.78 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl N-(4-chloro-3-prop-2-ynoxyphenyl)carbamothioate is sourced from PubChem (CID 3001549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).