1-adamantyl-[4-(4-methylcyclohexyl)oxycyclohexa-1,3-dien-1-yl]-phenylsulfanium

C29H39OS+ — CID 58122782

IUPAC1-adamantyl-[4-(4-methylcyclohexyl)oxycyclohexa-1,3-dien-1-yl]-phenylsulfanium
SMILESCC1CCC(OC2=CC=C([S+](c3ccccc3)C34CC5CC(CC(C5)C3)C4)CC2)CC1
InChIInChI=1S/C29H39OS/c1-21-7-9-25(10-8-21)30-26-11-13-28(14-12-26)31(27-5-3-2-4-6-27)29-18-22-15-23(19-29)17-24(16-22)20-29/h2-6,11,13,21-25H,7-10,12,14-20H2,1H3/q+1
InChIKeyMTTJSESZFPOQSJ-UHFFFAOYSA-N
MW435.70 g/mol
LogP7.79
Rot. Bonds5

About 1-adamantyl-[4-(4-methylcyclohexyl)oxycyclohexa-1,3-dien-1-yl]-phenylsulfanium

1-adamantyl-[4-(4-methylcyclohexyl)oxycyclohexa-1,3-dien-1-yl]-phenylsulfanium (PubChem CID 58122782) has the molecular formula C29H39OS+ and a molecular weight of 435.70 g/mol. Its IUPAC name is 1-adamantyl-[4-(4-methylcyclohexyl)oxycyclohexa-1,3-dien-1-yl]-phenylsulfanium.

Molecular Properties

Compound Name1-adamantyl-[4-(4-methylcyclohexyl)oxycyclohexa-1,3-dien-1-yl]-phenylsulfanium
PubChem CID58122782
Molecular FormulaC29H39OS+
Molecular Weight435.70 g/mol
Exact Mass435.27
IUPAC Name1-adamantyl-[4-(4-methylcyclohexyl)oxycyclohexa-1,3-dien-1-yl]-phenylsulfanium
SMILESCC1CCC(OC2=CC=C([S+](c3ccccc3)C34CC5CC(CC(C5)C3)C4)CC2)CC1
InChIInChI=1S/C29H39OS/c1-21-7-9-25(10-8-21)30-26-11-13-28(14-12-26)31(27-5-3-2-4-6-27)29-18-22-15-23(19-29)17-24(16-22)20-29/h2-6,11,13,21-25H,7-10,12,14-20H2,1H3/q+1
InChIKeyMTTJSESZFPOQSJ-UHFFFAOYSA-N
XLogP7.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.70
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-(4-methylcyclohexyl)oxycyclohexa-1,3-dien-1-yl]-phenylsulfanium?
The IUPAC name of 1-adamantyl-[4-(4-methylcyclohexyl)oxycyclohexa-1,3-dien-1-yl]-phenylsulfanium (CID 58122782) is 1-adamantyl-[4-(4-methylcyclohexyl)oxycyclohexa-1,3-dien-1-yl]-phenylsulfanium.
What is the SMILES notation for 1-adamantyl-[4-(4-methylcyclohexyl)oxycyclohexa-1,3-dien-1-yl]-phenylsulfanium?
The canonical SMILES for 1-adamantyl-[4-(4-methylcyclohexyl)oxycyclohexa-1,3-dien-1-yl]-phenylsulfanium is CC1CCC(OC2=CC=C([S+](c3ccccc3)C34CC5CC(CC(C5)C3)C4)CC2)CC1.
What is the InChIKey of 1-adamantyl-[4-(4-methylcyclohexyl)oxycyclohexa-1,3-dien-1-yl]-phenylsulfanium?
The InChIKey is MTTJSESZFPOQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39OS/c1-21-7-9-25(10-8-21)30-26-11-13-28(14-12-26)31(27-5-3-2-4-6-27)29-18-22-15-23(19-29)17-24(16-22)20-29/h2-6,11,13,21-25H,7-10,12,14-20H2,1H3/q+1.
What are the key properties of 1-adamantyl-[4-(4-methylcyclohexyl)oxycyclohexa-1,3-dien-1-yl]-phenylsulfanium?
1-adamantyl-[4-(4-methylcyclohexyl)oxycyclohexa-1,3-dien-1-yl]-phenylsulfanium has a molecular weight of 435.70 g/mol, XLogP of 7.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-(4-methylcyclohexyl)oxycyclohexa-1,3-dien-1-yl]-phenylsulfanium is sourced from PubChem (CID 58122782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).