[(1S,2S)-2-isothiocyanatocyclopentyl]cyclohexane

C12H19NS — CID 88786022

IUPAC[(1S,2S)-2-isothiocyanatocyclopentyl]cyclohexane
SMILESS=C=N[C@H]1CCC[C@H]1C1CCCCC1
InChIInChI=1S/C12H19NS/c14-9-13-12-8-4-7-11(12)10-5-2-1-3-6-10/h10-12H,1-8H2/t11-,12-/m0/s1
InChIKeyYGKZYENSIGRIAI-RYUDHWBXSA-N
MW209.36 g/mol
LogP3.84
Rot. Bonds2

About [(1S,2S)-2-isothiocyanatocyclopentyl]cyclohexane

[(1S,2S)-2-isothiocyanatocyclopentyl]cyclohexane (PubChem CID 88786022) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is [(1S,2S)-2-isothiocyanatocyclopentyl]cyclohexane.

Molecular Properties

Compound Name[(1S,2S)-2-isothiocyanatocyclopentyl]cyclohexane
PubChem CID88786022
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name[(1S,2S)-2-isothiocyanatocyclopentyl]cyclohexane
SMILESS=C=N[C@H]1CCC[C@H]1C1CCCCC1
InChIInChI=1S/C12H19NS/c14-9-13-12-8-4-7-11(12)10-5-2-1-3-6-10/h10-12H,1-8H2/t11-,12-/m0/s1
InChIKeyYGKZYENSIGRIAI-RYUDHWBXSA-N
XLogP3.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-cyclohexyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 59124996
trans-(1S,2S)-2-isothiocyanato-N,N-dimethylcyclohexan-1-amine
CID 131847397
1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene
CID 58552309
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,3a,4,5,6,6a-octahydropentalene;cyclobutane;cycloheptane;cyclohexane;cyclooctane;cyclopentane;cyclopropane
CID 158726060
(3aR,12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocyclopenta[11]annulene
CID 14112261
tricyclo[5.5.0.02,6]dodecane
CID 578151
(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 145133460
5-cyclohexyl-1,3-diethyl-2-isothiocyanatocyclohexane
CID 88803203
(1R,4aR,8aR)-1-[[(1S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 97107678
1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methane
CID 159429380
tricyclo[11.9.0.05,8]docosane
CID 123241919
pentacyclo[23.18.0.05,21.08,16.029,41]tritetracontane
CID 123459742

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-isothiocyanatocyclopentyl]cyclohexane?
The IUPAC name of [(1S,2S)-2-isothiocyanatocyclopentyl]cyclohexane (CID 88786022) is [(1S,2S)-2-isothiocyanatocyclopentyl]cyclohexane.
What is the SMILES notation for [(1S,2S)-2-isothiocyanatocyclopentyl]cyclohexane?
The canonical SMILES for [(1S,2S)-2-isothiocyanatocyclopentyl]cyclohexane is S=C=N[C@H]1CCC[C@H]1C1CCCCC1.
What is the InChIKey of [(1S,2S)-2-isothiocyanatocyclopentyl]cyclohexane?
The InChIKey is YGKZYENSIGRIAI-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H19NS/c14-9-13-12-8-4-7-11(12)10-5-2-1-3-6-10/h10-12H,1-8H2/t11-,12-/m0/s1.
What are the key properties of [(1S,2S)-2-isothiocyanatocyclopentyl]cyclohexane?
[(1S,2S)-2-isothiocyanatocyclopentyl]cyclohexane has a molecular weight of 209.36 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-isothiocyanatocyclopentyl]cyclohexane is sourced from PubChem (CID 88786022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).