S-[(2R)-3-methylbutan-2-yl] N-(1-oxopropan-2-yl)carbamothioate

C9H17NO2S — CID 143352436

IUPACS-[(2R)-3-methylbutan-2-yl] N-(1-oxopropan-2-yl)carbamothioate
SMILESCC(C=O)NC(=O)S[C@H](C)C(C)C
InChIInChI=1S/C9H17NO2S/c1-6(2)8(4)13-9(12)10-7(3)5-11/h5-8H,1-4H3,(H,10,12)/t7?,8-/m1/s1
InChIKeyPNTLWBXMQUEQTB-BRFYHDHCSA-N
MW203.31 g/mol
LogP2.06
Rot. Bonds4

About S-[(2R)-3-methylbutan-2-yl] N-(1-oxopropan-2-yl)carbamothioate

S-[(2R)-3-methylbutan-2-yl] N-(1-oxopropan-2-yl)carbamothioate (PubChem CID 143352436) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is S-[(2R)-3-methylbutan-2-yl] N-(1-oxopropan-2-yl)carbamothioate.

Molecular Properties

Compound NameS-[(2R)-3-methylbutan-2-yl] N-(1-oxopropan-2-yl)carbamothioate
PubChem CID143352436
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC NameS-[(2R)-3-methylbutan-2-yl] N-(1-oxopropan-2-yl)carbamothioate
SMILESCC(C=O)NC(=O)S[C@H](C)C(C)C
InChIInChI=1S/C9H17NO2S/c1-6(2)8(4)13-9(12)10-7(3)5-11/h5-8H,1-4H3,(H,10,12)/t7?,8-/m1/s1
InChIKeyPNTLWBXMQUEQTB-BRFYHDHCSA-N
XLogP2.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(2R)-3-methylbutan-2-yl] N-(1-oxopropan-2-yl)carbamothioate?
The IUPAC name of S-[(2R)-3-methylbutan-2-yl] N-(1-oxopropan-2-yl)carbamothioate (CID 143352436) is S-[(2R)-3-methylbutan-2-yl] N-(1-oxopropan-2-yl)carbamothioate.
What is the SMILES notation for S-[(2R)-3-methylbutan-2-yl] N-(1-oxopropan-2-yl)carbamothioate?
The canonical SMILES for S-[(2R)-3-methylbutan-2-yl] N-(1-oxopropan-2-yl)carbamothioate is CC(C=O)NC(=O)S[C@H](C)C(C)C.
What is the InChIKey of S-[(2R)-3-methylbutan-2-yl] N-(1-oxopropan-2-yl)carbamothioate?
The InChIKey is PNTLWBXMQUEQTB-BRFYHDHCSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-6(2)8(4)13-9(12)10-7(3)5-11/h5-8H,1-4H3,(H,10,12)/t7?,8-/m1/s1.
What are the key properties of S-[(2R)-3-methylbutan-2-yl] N-(1-oxopropan-2-yl)carbamothioate?
S-[(2R)-3-methylbutan-2-yl] N-(1-oxopropan-2-yl)carbamothioate has a molecular weight of 203.31 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-3-methylbutan-2-yl] N-(1-oxopropan-2-yl)carbamothioate is sourced from PubChem (CID 143352436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).