3-[3-(cyclohexen-1-yl)prop-1-en-2-yl]-6-[4-(cyclohexen-1-ylsulfanyl)cyclohex-2-en-1-yl]cyclohexene

C27H38S — CID 67967930

IUPAC3-[3-(cyclohexen-1-yl)prop-1-en-2-yl]-6-[4-(cyclohexen-1-ylsulfanyl)cyclohex-2-en-1-yl]cyclohexene
SMILESC=C(CC1=CCCCC1)C1C=CC(C2C=CC(SC3=CCCCC3)CC2)CC1
InChIInChI=1S/C27H38S/c1-21(20-22-8-4-2-5-9-22)23-12-14-24(15-13-23)25-16-18-27(19-17-25)28-26-10-6-3-7-11-26/h8,10,12,14,16,18,23-25,27H,1-7,9,11,13,15,17,19-20H2
InChIKeyQRKBDXSHUDAKSC-UHFFFAOYSA-N
MW394.67 g/mol
LogP8.54
Rot. Bonds6

About 3-[3-(cyclohexen-1-yl)prop-1-en-2-yl]-6-[4-(cyclohexen-1-ylsulfanyl)cyclohex-2-en-1-yl]cyclohexene

3-[3-(cyclohexen-1-yl)prop-1-en-2-yl]-6-[4-(cyclohexen-1-ylsulfanyl)cyclohex-2-en-1-yl]cyclohexene (PubChem CID 67967930) has the molecular formula C27H38S and a molecular weight of 394.67 g/mol. Its IUPAC name is 3-[3-(cyclohexen-1-yl)prop-1-en-2-yl]-6-[4-(cyclohexen-1-ylsulfanyl)cyclohex-2-en-1-yl]cyclohexene.

Molecular Properties

Compound Name3-[3-(cyclohexen-1-yl)prop-1-en-2-yl]-6-[4-(cyclohexen-1-ylsulfanyl)cyclohex-2-en-1-yl]cyclohexene
PubChem CID67967930
Molecular FormulaC27H38S
Molecular Weight394.67 g/mol
Exact Mass394.27
IUPAC Name3-[3-(cyclohexen-1-yl)prop-1-en-2-yl]-6-[4-(cyclohexen-1-ylsulfanyl)cyclohex-2-en-1-yl]cyclohexene
SMILESC=C(CC1=CCCCC1)C1C=CC(C2C=CC(SC3=CCCCC3)CC2)CC1
InChIInChI=1S/C27H38S/c1-21(20-22-8-4-2-5-9-22)23-12-14-24(15-13-23)25-16-18-27(19-17-25)28-26-10-6-3-7-11-26/h8,10,12,14,16,18,23-25,27H,1-7,9,11,13,15,17,19-20H2
InChIKeyQRKBDXSHUDAKSC-UHFFFAOYSA-N
XLogP8.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 58.54
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 3-[3-(cyclohexen-1-yl)prop-1-en-2-yl]-6-[4-(cyclohexen-1-ylsulfanyl)cyclohex-2-en-1-yl]cyclohexene?
The IUPAC name of 3-[3-(cyclohexen-1-yl)prop-1-en-2-yl]-6-[4-(cyclohexen-1-ylsulfanyl)cyclohex-2-en-1-yl]cyclohexene (CID 67967930) is 3-[3-(cyclohexen-1-yl)prop-1-en-2-yl]-6-[4-(cyclohexen-1-ylsulfanyl)cyclohex-2-en-1-yl]cyclohexene.
What is the SMILES notation for 3-[3-(cyclohexen-1-yl)prop-1-en-2-yl]-6-[4-(cyclohexen-1-ylsulfanyl)cyclohex-2-en-1-yl]cyclohexene?
The canonical SMILES for 3-[3-(cyclohexen-1-yl)prop-1-en-2-yl]-6-[4-(cyclohexen-1-ylsulfanyl)cyclohex-2-en-1-yl]cyclohexene is C=C(CC1=CCCCC1)C1C=CC(C2C=CC(SC3=CCCCC3)CC2)CC1.
What is the InChIKey of 3-[3-(cyclohexen-1-yl)prop-1-en-2-yl]-6-[4-(cyclohexen-1-ylsulfanyl)cyclohex-2-en-1-yl]cyclohexene?
The InChIKey is QRKBDXSHUDAKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38S/c1-21(20-22-8-4-2-5-9-22)23-12-14-24(15-13-23)25-16-18-27(19-17-25)28-26-10-6-3-7-11-26/h8,10,12,14,16,18,23-25,27H,1-7,9,11,13,15,17,19-20H2.
What are the key properties of 3-[3-(cyclohexen-1-yl)prop-1-en-2-yl]-6-[4-(cyclohexen-1-ylsulfanyl)cyclohex-2-en-1-yl]cyclohexene?
3-[3-(cyclohexen-1-yl)prop-1-en-2-yl]-6-[4-(cyclohexen-1-ylsulfanyl)cyclohex-2-en-1-yl]cyclohexene has a molecular weight of 394.67 g/mol, XLogP of 8.54, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexen-1-yl)prop-1-en-2-yl]-6-[4-(cyclohexen-1-ylsulfanyl)cyclohex-2-en-1-yl]cyclohexene is sourced from PubChem (CID 67967930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).