O-[(1S)-cyclohex-2-en-1-yl] N-propan-2-ylcarbamothioate

C10H17NOS — CID 101177105

IUPACO-[(1S)-cyclohex-2-en-1-yl] N-propan-2-ylcarbamothioate
SMILESCC(C)NC(=S)O[C@@H]1C=CCCC1
InChIInChI=1S/C10H17NOS/c1-8(2)11-10(13)12-9-6-4-3-5-7-9/h4,6,8-9H,3,5,7H2,1-2H3,(H,11,13)/t9-/m1/s1
InChIKeyVRFLOMLSCUCWGR-SECBINFHSA-N
MW199.32 g/mol
LogP2.39
Rot. Bonds2

About O-[(1S)-cyclohex-2-en-1-yl] N-propan-2-ylcarbamothioate

O-[(1S)-cyclohex-2-en-1-yl] N-propan-2-ylcarbamothioate (PubChem CID 101177105) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is O-[(1S)-cyclohex-2-en-1-yl] N-propan-2-ylcarbamothioate.

Molecular Properties

Compound NameO-[(1S)-cyclohex-2-en-1-yl] N-propan-2-ylcarbamothioate
PubChem CID101177105
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC NameO-[(1S)-cyclohex-2-en-1-yl] N-propan-2-ylcarbamothioate
SMILESCC(C)NC(=S)O[C@@H]1C=CCCC1
InChIInChI=1S/C10H17NOS/c1-8(2)11-10(13)12-9-6-4-3-5-7-9/h4,6,8-9H,3,5,7H2,1-2H3,(H,11,13)/t9-/m1/s1
InChIKeyVRFLOMLSCUCWGR-SECBINFHSA-N
XLogP2.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate
CID 12037792
1-cyclohex-2-en-1-yloxyethanol
CID 143838832
O-[(1R)-cyclohex-2-en-1-yl] N-benzylcarbamothioate
CID 101177109
cyclohex-2-en-1-yl 3-methylbutanoate
CID 3016266
cyclohex-2-en-1-yl acetate;methane
CID 159882311
[(1R)-cyclohept-2-en-1-yl] 2-methylpropanoate
CID 14932680
cyclohex-2-en-1-yl propanoate
CID 10986464
[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
cyclohex-2-en-1-yl prop-2-ynoate
CID 14249454
[(2E,6S)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-propan-2-ylcarbamate
CID 146231501
3-(1-dimethoxyphosphorylethenoxy)cyclohexene
CID 15108739
cyclohex-2-en-1-yl hypoiodite
CID 154559496

Frequently Asked Questions

What is the IUPAC name of O-[(1S)-cyclohex-2-en-1-yl] N-propan-2-ylcarbamothioate?
The IUPAC name of O-[(1S)-cyclohex-2-en-1-yl] N-propan-2-ylcarbamothioate (CID 101177105) is O-[(1S)-cyclohex-2-en-1-yl] N-propan-2-ylcarbamothioate.
What is the SMILES notation for O-[(1S)-cyclohex-2-en-1-yl] N-propan-2-ylcarbamothioate?
The canonical SMILES for O-[(1S)-cyclohex-2-en-1-yl] N-propan-2-ylcarbamothioate is CC(C)NC(=S)O[C@@H]1C=CCCC1.
What is the InChIKey of O-[(1S)-cyclohex-2-en-1-yl] N-propan-2-ylcarbamothioate?
The InChIKey is VRFLOMLSCUCWGR-SECBINFHSA-N. The full InChI is InChI=1S/C10H17NOS/c1-8(2)11-10(13)12-9-6-4-3-5-7-9/h4,6,8-9H,3,5,7H2,1-2H3,(H,11,13)/t9-/m1/s1.
What are the key properties of O-[(1S)-cyclohex-2-en-1-yl] N-propan-2-ylcarbamothioate?
O-[(1S)-cyclohex-2-en-1-yl] N-propan-2-ylcarbamothioate has a molecular weight of 199.32 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1S)-cyclohex-2-en-1-yl] N-propan-2-ylcarbamothioate is sourced from PubChem (CID 101177105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).