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

C8H13NOS — CID 11019319

IUPACS-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate
SMILESCNC(=O)S[C@@H]1C=CCCC1
InChIInChI=1S/C8H13NOS/c1-9-8(10)11-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3,(H,9,10)/t7-/m1/s1
InChIKeyGLHGPNGOHPLHMY-SSDOTTSWSA-N
MW171.27 g/mol
LogP2.17
Rot. Bonds1

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

S-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate (PubChem CID 11019319) has the molecular formula C8H13NOS and a molecular weight of 171.27 g/mol. Its IUPAC name is S-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate.

Molecular Properties

Compound NameS-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate
PubChem CID11019319
Molecular FormulaC8H13NOS
Molecular Weight171.27 g/mol
Exact Mass171.07
IUPAC NameS-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate
SMILESCNC(=O)S[C@@H]1C=CCCC1
InChIInChI=1S/C8H13NOS/c1-9-8(10)11-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3,(H,9,10)/t7-/m1/s1
InChIKeyGLHGPNGOHPLHMY-SSDOTTSWSA-N
XLogP2.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 52.17
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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Related Compounds

S-[(1S)-cyclohex-2-en-1-yl] N-tert-butylcarbamothioate
CID 10867620
cyclohex-2-en-1-yl N,N'-dimethylcarbamimidothioate
CID 131146191
3-(cyclohex-2-en-1-yldisulfanyl)cyclohexene
CID 86120832
O-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate
CID 12037792
1-cyclohept-2-en-1-yl-3-methylurea
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S-cyclopent-2-en-1-yl 2,2-difluoroethanethioate
CID 19598264
2-[(2Z)-cyclooct-2-en-1-yl]oxy-N-methylacetamide
CID 167046429
di(cyclohex-2-en-1-yl)methanone
CID 12625750
acetic acid;(1S)-cyclohex-2-en-1-ol
CID 71388336
4-(1-cyclohex-2-en-1-ylcyclopropyl)-3-methylbutan-2-one
CID 67125631
2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid
CID 114619584
1-(4-cyclohex-2-en-1-ylsulfanylphenyl)-N-methylethanamine
CID 114620825

Frequently Asked Questions

What is the IUPAC name of S-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate?
The IUPAC name of S-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate (CID 11019319) is S-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate.
What is the SMILES notation for S-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate?
The canonical SMILES for S-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate is CNC(=O)S[C@@H]1C=CCCC1.
What is the InChIKey of S-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate?
The InChIKey is GLHGPNGOHPLHMY-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H13NOS/c1-9-8(10)11-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3,(H,9,10)/t7-/m1/s1.
What are the key properties of S-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate?
S-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate has a molecular weight of 171.27 g/mol, XLogP of 2.17, 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-methylcarbamothioate is sourced from PubChem (CID 11019319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).