S-[(1S)-cyclohex-2-en-1-yl] N-tert-butylcarbamothioate

C11H19NOS — CID 10867620

IUPACS-[(1S)-cyclohex-2-en-1-yl] N-tert-butylcarbamothioate
SMILESCC(C)(C)NC(=O)S[C@@H]1C=CCCC1
InChIInChI=1S/C11H19NOS/c1-11(2,3)12-10(13)14-9-7-5-4-6-8-9/h5,7,9H,4,6,8H2,1-3H3,(H,12,13)/t9-/m1/s1
InChIKeyBCEZWYQGNAJSEO-SECBINFHSA-N
MW213.35 g/mol
LogP3.34
Rot. Bonds1

About S-[(1S)-cyclohex-2-en-1-yl] N-tert-butylcarbamothioate

S-[(1S)-cyclohex-2-en-1-yl] N-tert-butylcarbamothioate (PubChem CID 10867620) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is S-[(1S)-cyclohex-2-en-1-yl] N-tert-butylcarbamothioate.

Molecular Properties

Compound NameS-[(1S)-cyclohex-2-en-1-yl] N-tert-butylcarbamothioate
PubChem CID10867620
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC NameS-[(1S)-cyclohex-2-en-1-yl] N-tert-butylcarbamothioate
SMILESCC(C)(C)NC(=O)S[C@@H]1C=CCCC1
InChIInChI=1S/C11H19NOS/c1-11(2,3)12-10(13)14-9-7-5-4-6-8-9/h5,7,9H,4,6,8H2,1-3H3,(H,12,13)/t9-/m1/s1
InChIKeyBCEZWYQGNAJSEO-SECBINFHSA-N
XLogP3.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(1S)-cyclohex-2-en-1-yl] N-tert-butylcarbamothioate?
The IUPAC name of S-[(1S)-cyclohex-2-en-1-yl] N-tert-butylcarbamothioate (CID 10867620) is S-[(1S)-cyclohex-2-en-1-yl] N-tert-butylcarbamothioate.
What is the SMILES notation for S-[(1S)-cyclohex-2-en-1-yl] N-tert-butylcarbamothioate?
The canonical SMILES for S-[(1S)-cyclohex-2-en-1-yl] N-tert-butylcarbamothioate is CC(C)(C)NC(=O)S[C@@H]1C=CCCC1.
What is the InChIKey of S-[(1S)-cyclohex-2-en-1-yl] N-tert-butylcarbamothioate?
The InChIKey is BCEZWYQGNAJSEO-SECBINFHSA-N. The full InChI is InChI=1S/C11H19NOS/c1-11(2,3)12-10(13)14-9-7-5-4-6-8-9/h5,7,9H,4,6,8H2,1-3H3,(H,12,13)/t9-/m1/s1.
What are the key properties of S-[(1S)-cyclohex-2-en-1-yl] N-tert-butylcarbamothioate?
S-[(1S)-cyclohex-2-en-1-yl] N-tert-butylcarbamothioate has a molecular weight of 213.35 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1S)-cyclohex-2-en-1-yl] N-tert-butylcarbamothioate is sourced from PubChem (CID 10867620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).