1-[(3R)-3-methylcyclohexyl]-4-[1-(4-propan-2-ylsulfinylphenyl)ethylidene]piperidine

C23H35NOS — CID 10177374

IUPAC1-[(3R)-3-methylcyclohexyl]-4-[1-(4-propan-2-ylsulfinylphenyl)ethylidene]piperidine
SMILESCC(=C1CCN(C2CCC[C@@H](C)C2)CC1)c1ccc(S(=O)C(C)C)cc1
InChIInChI=1S/C23H35NOS/c1-17(2)26(25)23-10-8-20(9-11-23)19(4)21-12-14-24(15-13-21)22-7-5-6-18(3)16-22/h8-11,17-18,22H,5-7,12-16H2,1-4H3/t18-,22?,26?/m1/s1
InChIKeyCFRVKPJRFIXJHK-NDGXPZJMSA-N
MW373.61 g/mol
LogP5.65
Rot. Bonds4

About 1-[(3R)-3-methylcyclohexyl]-4-[1-(4-propan-2-ylsulfinylphenyl)ethylidene]piperidine

1-[(3R)-3-methylcyclohexyl]-4-[1-(4-propan-2-ylsulfinylphenyl)ethylidene]piperidine (PubChem CID 10177374) has the molecular formula C23H35NOS and a molecular weight of 373.61 g/mol. Its IUPAC name is 1-[(3R)-3-methylcyclohexyl]-4-[1-(4-propan-2-ylsulfinylphenyl)ethylidene]piperidine.

Molecular Properties

Compound Name1-[(3R)-3-methylcyclohexyl]-4-[1-(4-propan-2-ylsulfinylphenyl)ethylidene]piperidine
PubChem CID10177374
Molecular FormulaC23H35NOS
Molecular Weight373.61 g/mol
Exact Mass373.24
IUPAC Name1-[(3R)-3-methylcyclohexyl]-4-[1-(4-propan-2-ylsulfinylphenyl)ethylidene]piperidine
SMILESCC(=C1CCN(C2CCC[C@@H](C)C2)CC1)c1ccc(S(=O)C(C)C)cc1
InChIInChI=1S/C23H35NOS/c1-17(2)26(25)23-10-8-20(9-11-23)19(4)21-12-14-24(15-13-21)22-7-5-6-18(3)16-22/h8-11,17-18,22H,5-7,12-16H2,1-4H3/t18-,22?,26?/m1/s1
InChIKeyCFRVKPJRFIXJHK-NDGXPZJMSA-N
XLogP5.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.61
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methylcyclohexyl]-4-[1-(4-propan-2-ylsulfinylphenyl)ethylidene]piperidine?
The IUPAC name of 1-[(3R)-3-methylcyclohexyl]-4-[1-(4-propan-2-ylsulfinylphenyl)ethylidene]piperidine (CID 10177374) is 1-[(3R)-3-methylcyclohexyl]-4-[1-(4-propan-2-ylsulfinylphenyl)ethylidene]piperidine.
What is the SMILES notation for 1-[(3R)-3-methylcyclohexyl]-4-[1-(4-propan-2-ylsulfinylphenyl)ethylidene]piperidine?
The canonical SMILES for 1-[(3R)-3-methylcyclohexyl]-4-[1-(4-propan-2-ylsulfinylphenyl)ethylidene]piperidine is CC(=C1CCN(C2CCC[C@@H](C)C2)CC1)c1ccc(S(=O)C(C)C)cc1.
What is the InChIKey of 1-[(3R)-3-methylcyclohexyl]-4-[1-(4-propan-2-ylsulfinylphenyl)ethylidene]piperidine?
The InChIKey is CFRVKPJRFIXJHK-NDGXPZJMSA-N. The full InChI is InChI=1S/C23H35NOS/c1-17(2)26(25)23-10-8-20(9-11-23)19(4)21-12-14-24(15-13-21)22-7-5-6-18(3)16-22/h8-11,17-18,22H,5-7,12-16H2,1-4H3/t18-,22?,26?/m1/s1.
What are the key properties of 1-[(3R)-3-methylcyclohexyl]-4-[1-(4-propan-2-ylsulfinylphenyl)ethylidene]piperidine?
1-[(3R)-3-methylcyclohexyl]-4-[1-(4-propan-2-ylsulfinylphenyl)ethylidene]piperidine has a molecular weight of 373.61 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methylcyclohexyl]-4-[1-(4-propan-2-ylsulfinylphenyl)ethylidene]piperidine is sourced from PubChem (CID 10177374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).