6-(4-cyclohexylcyclohexyl)-2-(1-cyclohexylheptan-4-yl)-4-(4-cyclohexylheptyl)cyclohexa-1,3-diene-1-thiol

C44H76S — CID 88918214

IUPAC6-(4-cyclohexylcyclohexyl)-2-(1-cyclohexylheptan-4-yl)-4-(4-cyclohexylheptyl)cyclohexa-1,3-diene-1-thiol
SMILESCCCC(CCCC1CCCCC1)C1=C(S)C(C2CCC(C3CCCCC3)CC2)CC(CCCC(CCC)C2CCCCC2)=C1
InChIInChI=1S/C44H76S/c1-3-16-36(37-22-10-6-11-23-37)26-15-21-35-32-42(40(17-4-2)27-14-20-34-18-8-5-9-19-34)44(45)43(33-35)41-30-28-39(29-31-41)38-24-12-7-13-25-38/h32,34,36-41,43,45H,3-31,33H2,1-2H3
InChIKeyHKQFTUHHFBCBPR-UHFFFAOYSA-N
MW637.16 g/mol
LogP14.84
Rot. Bonds16

About 6-(4-cyclohexylcyclohexyl)-2-(1-cyclohexylheptan-4-yl)-4-(4-cyclohexylheptyl)cyclohexa-1,3-diene-1-thiol

6-(4-cyclohexylcyclohexyl)-2-(1-cyclohexylheptan-4-yl)-4-(4-cyclohexylheptyl)cyclohexa-1,3-diene-1-thiol (PubChem CID 88918214) has the molecular formula C44H76S and a molecular weight of 637.16 g/mol. Its IUPAC name is 6-(4-cyclohexylcyclohexyl)-2-(1-cyclohexylheptan-4-yl)-4-(4-cyclohexylheptyl)cyclohexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name6-(4-cyclohexylcyclohexyl)-2-(1-cyclohexylheptan-4-yl)-4-(4-cyclohexylheptyl)cyclohexa-1,3-diene-1-thiol
PubChem CID88918214
Molecular FormulaC44H76S
Molecular Weight637.16 g/mol
Exact Mass636.57
IUPAC Name6-(4-cyclohexylcyclohexyl)-2-(1-cyclohexylheptan-4-yl)-4-(4-cyclohexylheptyl)cyclohexa-1,3-diene-1-thiol
SMILESCCCC(CCCC1CCCCC1)C1=C(S)C(C2CCC(C3CCCCC3)CC2)CC(CCCC(CCC)C2CCCCC2)=C1
InChIInChI=1S/C44H76S/c1-3-16-36(37-22-10-6-11-23-37)26-15-21-35-32-42(40(17-4-2)27-14-20-34-18-8-5-9-19-34)44(45)43(33-35)41-30-28-39(29-31-41)38-24-12-7-13-25-38/h32,34,36-41,43,45H,3-31,33H2,1-2H3
InChIKeyHKQFTUHHFBCBPR-UHFFFAOYSA-N
XLogP14.84
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.16
LogP ≤ 514.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclohexylcyclohexyl)-2-(1-cyclohexylheptan-4-yl)-4-(4-cyclohexylheptyl)cyclohexa-1,3-diene-1-thiol?
The IUPAC name of 6-(4-cyclohexylcyclohexyl)-2-(1-cyclohexylheptan-4-yl)-4-(4-cyclohexylheptyl)cyclohexa-1,3-diene-1-thiol (CID 88918214) is 6-(4-cyclohexylcyclohexyl)-2-(1-cyclohexylheptan-4-yl)-4-(4-cyclohexylheptyl)cyclohexa-1,3-diene-1-thiol.
What is the SMILES notation for 6-(4-cyclohexylcyclohexyl)-2-(1-cyclohexylheptan-4-yl)-4-(4-cyclohexylheptyl)cyclohexa-1,3-diene-1-thiol?
The canonical SMILES for 6-(4-cyclohexylcyclohexyl)-2-(1-cyclohexylheptan-4-yl)-4-(4-cyclohexylheptyl)cyclohexa-1,3-diene-1-thiol is CCCC(CCCC1CCCCC1)C1=C(S)C(C2CCC(C3CCCCC3)CC2)CC(CCCC(CCC)C2CCCCC2)=C1.
What is the InChIKey of 6-(4-cyclohexylcyclohexyl)-2-(1-cyclohexylheptan-4-yl)-4-(4-cyclohexylheptyl)cyclohexa-1,3-diene-1-thiol?
The InChIKey is HKQFTUHHFBCBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H76S/c1-3-16-36(37-22-10-6-11-23-37)26-15-21-35-32-42(40(17-4-2)27-14-20-34-18-8-5-9-19-34)44(45)43(33-35)41-30-28-39(29-31-41)38-24-12-7-13-25-38/h32,34,36-41,43,45H,3-31,33H2,1-2H3.
What are the key properties of 6-(4-cyclohexylcyclohexyl)-2-(1-cyclohexylheptan-4-yl)-4-(4-cyclohexylheptyl)cyclohexa-1,3-diene-1-thiol?
6-(4-cyclohexylcyclohexyl)-2-(1-cyclohexylheptan-4-yl)-4-(4-cyclohexylheptyl)cyclohexa-1,3-diene-1-thiol has a molecular weight of 637.16 g/mol, XLogP of 14.84, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclohexylcyclohexyl)-2-(1-cyclohexylheptan-4-yl)-4-(4-cyclohexylheptyl)cyclohexa-1,3-diene-1-thiol is sourced from PubChem (CID 88918214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).