2,4,6-tricyclopentylcyclohex-2-ene-1-thione

C21H32S — CID 123583090

IUPAC2,4,6-tricyclopentylcyclohex-2-ene-1-thione
SMILESS=C1C(C2CCCC2)=CC(C2CCCC2)CC1C1CCCC1
InChIInChI=1S/C21H32S/c22-21-19(16-9-3-4-10-16)13-18(15-7-1-2-8-15)14-20(21)17-11-5-6-12-17/h13,15-18,20H,1-12,14H2
InChIKeyJQRZFUCUURVKRY-UHFFFAOYSA-N
MW316.55 g/mol
LogP6.49
Rot. Bonds3

About 2,4,6-tricyclopentylcyclohex-2-ene-1-thione

2,4,6-tricyclopentylcyclohex-2-ene-1-thione (PubChem CID 123583090) has the molecular formula C21H32S and a molecular weight of 316.55 g/mol. Its IUPAC name is 2,4,6-tricyclopentylcyclohex-2-ene-1-thione.

Molecular Properties

Compound Name2,4,6-tricyclopentylcyclohex-2-ene-1-thione
PubChem CID123583090
Molecular FormulaC21H32S
Molecular Weight316.55 g/mol
Exact Mass316.22
IUPAC Name2,4,6-tricyclopentylcyclohex-2-ene-1-thione
SMILESS=C1C(C2CCCC2)=CC(C2CCCC2)CC1C1CCCC1
InChIInChI=1S/C21H32S/c22-21-19(16-9-3-4-10-16)13-18(15-7-1-2-8-15)14-20(21)17-11-5-6-12-17/h13,15-18,20H,1-12,14H2
InChIKeyJQRZFUCUURVKRY-UHFFFAOYSA-N
XLogP6.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.55
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3,5-tricyclohexyl-2-methylcyclohexa-1,3-diene
CID 123732089
2,4,6-tricyclohexylcyclohexa-1,5-diene-1-sulfonic acid
CID 123993136
(1S,4R,6S,7S)-tricyclo[5.3.1.02,6]undec-2-en-4-ol
CID 124525528
(1R,6S)-bicyclo[4.1.0]heptane
CID 638054
1,3,5-tricyclopentylbenzene
CID 611596
(1R,4S,7R,10S)-2-[(1R,4R,7R,10R)-2-tricyclo[5.2.1.04,10]dec-2-enyl]tricyclo[5.2.1.04,10]dec-2-ene
CID 124909424
1-[3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-4-methylidenecyclohexa-2,5-dien-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 136651258
3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yloxy(trimethyl)silane
CID 15609196
bicyclo[11.1.0]tetradecane
CID 90981498
bicyclo[21.1.0]tetracosane
CID 123789596
(2S,3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-diol
CID 22215815
(1S,3S,5R,8R)-tricyclo[6.4.0.03,5]dodecan-2-one
CID 132503865

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tricyclopentylcyclohex-2-ene-1-thione?
The IUPAC name of 2,4,6-tricyclopentylcyclohex-2-ene-1-thione (CID 123583090) is 2,4,6-tricyclopentylcyclohex-2-ene-1-thione.
What is the SMILES notation for 2,4,6-tricyclopentylcyclohex-2-ene-1-thione?
The canonical SMILES for 2,4,6-tricyclopentylcyclohex-2-ene-1-thione is S=C1C(C2CCCC2)=CC(C2CCCC2)CC1C1CCCC1.
What is the InChIKey of 2,4,6-tricyclopentylcyclohex-2-ene-1-thione?
The InChIKey is JQRZFUCUURVKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32S/c22-21-19(16-9-3-4-10-16)13-18(15-7-1-2-8-15)14-20(21)17-11-5-6-12-17/h13,15-18,20H,1-12,14H2.
What are the key properties of 2,4,6-tricyclopentylcyclohex-2-ene-1-thione?
2,4,6-tricyclopentylcyclohex-2-ene-1-thione has a molecular weight of 316.55 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tricyclopentylcyclohex-2-ene-1-thione is sourced from PubChem (CID 123583090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).