(5S)-1-[(4S)-4-tert-butylcyclohex-2-en-1-yl]sulfanyl-3,5-bis(trifluoromethyl)cyclohexene

C18H24F6S — CID 167148378

IUPAC(5S)-1-[(4S)-4-tert-butylcyclohex-2-en-1-yl]sulfanyl-3,5-bis(trifluoromethyl)cyclohexene
SMILESCC(C)(C)[C@@H]1C=CC(SC2=CC(C(F)(F)F)C[C@H](C(F)(F)F)C2)CC1
InChIInChI=1S/C18H24F6S/c1-16(2,3)11-4-6-14(7-5-11)25-15-9-12(17(19,20)21)8-13(10-15)18(22,23)24/h4,6,9,11-14H,5,7-8,10H2,1-3H3/t11-,12?,13+,14?/m1/s1
InChIKeyMQHRQJYYYDDVLI-ZIHBUVQPSA-N
MW386.45 g/mol
LogP7.14
Rot. Bonds2

About (5S)-1-[(4S)-4-tert-butylcyclohex-2-en-1-yl]sulfanyl-3,5-bis(trifluoromethyl)cyclohexene

(5S)-1-[(4S)-4-tert-butylcyclohex-2-en-1-yl]sulfanyl-3,5-bis(trifluoromethyl)cyclohexene (PubChem CID 167148378) has the molecular formula C18H24F6S and a molecular weight of 386.45 g/mol. Its IUPAC name is (5S)-1-[(4S)-4-tert-butylcyclohex-2-en-1-yl]sulfanyl-3,5-bis(trifluoromethyl)cyclohexene.

Molecular Properties

Compound Name(5S)-1-[(4S)-4-tert-butylcyclohex-2-en-1-yl]sulfanyl-3,5-bis(trifluoromethyl)cyclohexene
PubChem CID167148378
Molecular FormulaC18H24F6S
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name(5S)-1-[(4S)-4-tert-butylcyclohex-2-en-1-yl]sulfanyl-3,5-bis(trifluoromethyl)cyclohexene
SMILESCC(C)(C)[C@@H]1C=CC(SC2=CC(C(F)(F)F)C[C@H](C(F)(F)F)C2)CC1
InChIInChI=1S/C18H24F6S/c1-16(2,3)11-4-6-14(7-5-11)25-15-9-12(17(19,20)21)8-13(10-15)18(22,23)24/h4,6,9,11-14H,5,7-8,10H2,1-3H3/t11-,12?,13+,14?/m1/s1
InChIKeyMQHRQJYYYDDVLI-ZIHBUVQPSA-N
XLogP7.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5S)-1-[(4S)-4-tert-butylcyclohex-2-en-1-yl]sulfanyl-3,5-bis(trifluoromethyl)cyclohexene with MolForge

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Related Compounds

1-ethylsulfanyl-4-[4-[(Z)-1,3,3,3-tetrafluoroprop-1-enyl]cyclohexyl]cyclohexane
CID 117948652
5-(3,5-Dimethylcyclohexyl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexene
CID 156124390
3-Cyclohexyl-3-methyl-6-[4-(trifluoromethyl)cyclohexyl]sulfanylcyclohexene
CID 156124394
2-(4-Tert-butylcyclohex-2-en-1-yl)sulfanyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 156124401
4-[3,5-Bis(trifluoromethyl)cyclohexyl]sulfanyl-1-tert-butylcyclohexene
CID 156124402
2-(4-Butylcyclohex-3-en-1-yl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexene
CID 167148380
4-(4-Tert-butyl-2-methylcyclohexyl)sulfanyl-1-(trifluoromethyl)cyclohexene
CID 167148397
5-Tert-butyl-2-(3,5-difluorocyclohexyl)sulfanylcyclohexa-1,3-diene
CID 167148405
5,5-Bis(ethylsulfanyl)-4-fluoro-3-methyl-4-(trifluoromethyl)cyclohexene
CID 102591494
3,3-Bis(trifluoromethyl)-2-thiabicyclo[2.2.2]oct-5-ene
CID 122369715
4-cyclohex-3-en-1-yl-2-[(3R)-2,3,6,7-tetramethyloctan-3-yl]-3,4-dihydro-2H-thiopyran
CID 170144432

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(4S)-4-tert-butylcyclohex-2-en-1-yl]sulfanyl-3,5-bis(trifluoromethyl)cyclohexene?
The IUPAC name of (5S)-1-[(4S)-4-tert-butylcyclohex-2-en-1-yl]sulfanyl-3,5-bis(trifluoromethyl)cyclohexene (CID 167148378) is (5S)-1-[(4S)-4-tert-butylcyclohex-2-en-1-yl]sulfanyl-3,5-bis(trifluoromethyl)cyclohexene.
What is the SMILES notation for (5S)-1-[(4S)-4-tert-butylcyclohex-2-en-1-yl]sulfanyl-3,5-bis(trifluoromethyl)cyclohexene?
The canonical SMILES for (5S)-1-[(4S)-4-tert-butylcyclohex-2-en-1-yl]sulfanyl-3,5-bis(trifluoromethyl)cyclohexene is CC(C)(C)[C@@H]1C=CC(SC2=CC(C(F)(F)F)C[C@H](C(F)(F)F)C2)CC1.
What is the InChIKey of (5S)-1-[(4S)-4-tert-butylcyclohex-2-en-1-yl]sulfanyl-3,5-bis(trifluoromethyl)cyclohexene?
The InChIKey is MQHRQJYYYDDVLI-ZIHBUVQPSA-N. The full InChI is InChI=1S/C18H24F6S/c1-16(2,3)11-4-6-14(7-5-11)25-15-9-12(17(19,20)21)8-13(10-15)18(22,23)24/h4,6,9,11-14H,5,7-8,10H2,1-3H3/t11-,12?,13+,14?/m1/s1.
What are the key properties of (5S)-1-[(4S)-4-tert-butylcyclohex-2-en-1-yl]sulfanyl-3,5-bis(trifluoromethyl)cyclohexene?
(5S)-1-[(4S)-4-tert-butylcyclohex-2-en-1-yl]sulfanyl-3,5-bis(trifluoromethyl)cyclohexene has a molecular weight of 386.45 g/mol, XLogP of 7.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(4S)-4-tert-butylcyclohex-2-en-1-yl]sulfanyl-3,5-bis(trifluoromethyl)cyclohexene is sourced from PubChem (CID 167148378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).