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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Related Compounds

S-tert-butyl N-[(1R,2R,3E)-2-aminocyclooct-3-en-1-yl]carbamothioate
CID 118459011
(2-aminocyclooct-3-en-1-yl)carbamic acid
CID 147865429
tert-butyl N-[(1R,3E)-2-aminocyclooct-3-en-1-yl]carbamate
CID 118458947
(8-acetamidocyclooct-2-en-1-yl) hydrogen carbonate
CID 123296457
methyl 2-hydroxycyclohept-3-ene-1-carboxylate
CID 57434799
[hydroxy-[8-(propanoylamino)cyclooct-2-en-1-yl]oxymethyl]oxidanium
CID 163453476
[(1R)-cyclohept-2-en-1-yl] 2-methylpropanoate
CID 14932680
[(1R,3E)-2-iodocyclooct-3-en-1-yl]carbamothioic S-acid
CID 90182692
1-cyclohept-2-en-1-yl-3-methylurea
CID 101061254
N-[(1R,2R)-2-hydroxycyclopentyl]-2-methylpropanamide
CID 138722563
[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
[(3R,5Z)-hepta-1,5-dien-3-yl] N-[(3E)-2-aminocyclooct-3-en-1-yl]carbamate
CID 90182639

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).