S-propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamothioate

C12H21NO2S — CID 155458445

IUPACS-propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamothioate
SMILESCC(C)SC(=O)NC1CCCC/C=C\C1O
InChIInChI=1S/C12H21NO2S/c1-9(2)16-12(15)13-10-7-5-3-4-6-8-11(10)14/h6,8-11,14H,3-5,7H2,1-2H3,(H,13,15)/b8-6-
InChIKeyPGUKYAMJIYSRCP-VURMDHGXSA-N
MW243.37 g/mol
LogP2.70
Rot. Bonds2

About S-propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamothioate

S-propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamothioate (PubChem CID 155458445) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is S-propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamothioate.

Molecular Properties

Compound NameS-propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamothioate
PubChem CID155458445
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC NameS-propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamothioate
SMILESCC(C)SC(=O)NC1CCCC/C=C\C1O
InChIInChI=1S/C12H21NO2S/c1-9(2)16-12(15)13-10-7-5-3-4-6-8-11(10)14/h6,8-11,14H,3-5,7H2,1-2H3,(H,13,15)/b8-6-
InChIKeyPGUKYAMJIYSRCP-VURMDHGXSA-N
XLogP2.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamothioate?
The IUPAC name of S-propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamothioate (CID 155458445) is S-propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamothioate.
What is the SMILES notation for S-propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamothioate?
The canonical SMILES for S-propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamothioate is CC(C)SC(=O)NC1CCCC/C=C\C1O.
What is the InChIKey of S-propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamothioate?
The InChIKey is PGUKYAMJIYSRCP-VURMDHGXSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-9(2)16-12(15)13-10-7-5-3-4-6-8-11(10)14/h6,8-11,14H,3-5,7H2,1-2H3,(H,13,15)/b8-6-.
What are the key properties of S-propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamothioate?
S-propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamothioate has a molecular weight of 243.37 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamothioate is sourced from PubChem (CID 155458445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).