1,3,5-tri(propan-2-yl)-2-[[(1S,2S)-2-prop-1-en-2-ylcyclohexyl]methylsulfanyl]benzene

C25H40S — CID 10571365

IUPAC1,3,5-tri(propan-2-yl)-2-[[(1S,2S)-2-prop-1-en-2-ylcyclohexyl]methylsulfanyl]benzene
SMILESC=C(C)[C@H]1CCCC[C@@H]1CSc1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C25H40S/c1-16(2)21-13-23(18(5)6)25(24(14-21)19(7)8)26-15-20-11-9-10-12-22(20)17(3)4/h13-14,16,18-20,22H,3,9-12,15H2,1-2,4-8H3/t20-,22-/m1/s1
InChIKeyXJFGTAPNSQZDIY-IFMALSPDSA-N
MW372.66 g/mol
LogP8.53
Rot. Bonds7

About 1,3,5-tri(propan-2-yl)-2-[[(1S,2S)-2-prop-1-en-2-ylcyclohexyl]methylsulfanyl]benzene

1,3,5-tri(propan-2-yl)-2-[[(1S,2S)-2-prop-1-en-2-ylcyclohexyl]methylsulfanyl]benzene (PubChem CID 10571365) has the molecular formula C25H40S and a molecular weight of 372.66 g/mol. Its IUPAC name is 1,3,5-tri(propan-2-yl)-2-[[(1S,2S)-2-prop-1-en-2-ylcyclohexyl]methylsulfanyl]benzene.

Molecular Properties

Compound Name1,3,5-tri(propan-2-yl)-2-[[(1S,2S)-2-prop-1-en-2-ylcyclohexyl]methylsulfanyl]benzene
PubChem CID10571365
Molecular FormulaC25H40S
Molecular Weight372.66 g/mol
Exact Mass372.29
IUPAC Name1,3,5-tri(propan-2-yl)-2-[[(1S,2S)-2-prop-1-en-2-ylcyclohexyl]methylsulfanyl]benzene
SMILESC=C(C)[C@H]1CCCC[C@@H]1CSc1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C25H40S/c1-16(2)21-13-23(18(5)6)25(24(14-21)19(7)8)26-15-20-11-9-10-12-22(20)17(3)4/h13-14,16,18-20,22H,3,9-12,15H2,1-2,4-8H3/t20-,22-/m1/s1
InChIKeyXJFGTAPNSQZDIY-IFMALSPDSA-N
XLogP8.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.66
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tri(propan-2-yl)-2-[[(1S,2S)-2-prop-1-en-2-ylcyclohexyl]methylsulfanyl]benzene?
The IUPAC name of 1,3,5-tri(propan-2-yl)-2-[[(1S,2S)-2-prop-1-en-2-ylcyclohexyl]methylsulfanyl]benzene (CID 10571365) is 1,3,5-tri(propan-2-yl)-2-[[(1S,2S)-2-prop-1-en-2-ylcyclohexyl]methylsulfanyl]benzene.
What is the SMILES notation for 1,3,5-tri(propan-2-yl)-2-[[(1S,2S)-2-prop-1-en-2-ylcyclohexyl]methylsulfanyl]benzene?
The canonical SMILES for 1,3,5-tri(propan-2-yl)-2-[[(1S,2S)-2-prop-1-en-2-ylcyclohexyl]methylsulfanyl]benzene is C=C(C)[C@H]1CCCC[C@@H]1CSc1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of 1,3,5-tri(propan-2-yl)-2-[[(1S,2S)-2-prop-1-en-2-ylcyclohexyl]methylsulfanyl]benzene?
The InChIKey is XJFGTAPNSQZDIY-IFMALSPDSA-N. The full InChI is InChI=1S/C25H40S/c1-16(2)21-13-23(18(5)6)25(24(14-21)19(7)8)26-15-20-11-9-10-12-22(20)17(3)4/h13-14,16,18-20,22H,3,9-12,15H2,1-2,4-8H3/t20-,22-/m1/s1.
What are the key properties of 1,3,5-tri(propan-2-yl)-2-[[(1S,2S)-2-prop-1-en-2-ylcyclohexyl]methylsulfanyl]benzene?
1,3,5-tri(propan-2-yl)-2-[[(1S,2S)-2-prop-1-en-2-ylcyclohexyl]methylsulfanyl]benzene has a molecular weight of 372.66 g/mol, XLogP of 8.53, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tri(propan-2-yl)-2-[[(1S,2S)-2-prop-1-en-2-ylcyclohexyl]methylsulfanyl]benzene is sourced from PubChem (CID 10571365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).