4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol;2-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxyacetic acid

C30H42O4S2 — CID 157268863

IUPAC4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol;2-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxyacetic acid
SMILESCSc1ccc(CC2CCC(O)CC2)cc1.CSc1ccc(CC2CCC(OCC(=O)O)CC2)cc1
InChIInChI=1S/C16H22O3S.C14H20OS/c1-20-15-8-4-13(5-9-15)10-12-2-6-14(7-3-12)19-11-16(17)18;1-16-14-8-4-12(5-9-14)10-11-2-6-13(15)7-3-11/h4-5,8-9,12,14H,2-3,6-7,10-11H2,1H3,(H,17,18);4-5,8-9,11,13,15H,2-3,6-7,10H2,1H3
InChIKeyAYHOTFGXWASOTM-UHFFFAOYSA-N
MW530.80 g/mol
LogP7.11
Rot. Bonds9

About 4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol;2-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxyacetic acid

4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol;2-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxyacetic acid (PubChem CID 157268863) has the molecular formula C30H42O4S2 and a molecular weight of 530.80 g/mol. Its IUPAC name is 4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol;2-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxyacetic acid.

Molecular Properties

Compound Name4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol;2-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxyacetic acid
PubChem CID157268863
Molecular FormulaC30H42O4S2
Molecular Weight530.80 g/mol
Exact Mass530.25
IUPAC Name4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol;2-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxyacetic acid
SMILESCSc1ccc(CC2CCC(O)CC2)cc1.CSc1ccc(CC2CCC(OCC(=O)O)CC2)cc1
InChIInChI=1S/C16H22O3S.C14H20OS/c1-20-15-8-4-13(5-9-15)10-12-2-6-14(7-3-12)19-11-16(17)18;1-16-14-8-4-12(5-9-14)10-11-2-6-13(15)7-3-11/h4-5,8-9,12,14H,2-3,6-7,10-11H2,1H3,(H,17,18);4-5,8-9,11,13,15H,2-3,6-7,10H2,1H3
InChIKeyAYHOTFGXWASOTM-UHFFFAOYSA-N
XLogP7.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.80
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol;2-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxyacetic acid?
The IUPAC name of 4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol;2-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxyacetic acid (CID 157268863) is 4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol;2-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxyacetic acid.
What is the SMILES notation for 4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol;2-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxyacetic acid?
The canonical SMILES for 4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol;2-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxyacetic acid is CSc1ccc(CC2CCC(O)CC2)cc1.CSc1ccc(CC2CCC(OCC(=O)O)CC2)cc1.
What is the InChIKey of 4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol;2-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxyacetic acid?
The InChIKey is AYHOTFGXWASOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S.C14H20OS/c1-20-15-8-4-13(5-9-15)10-12-2-6-14(7-3-12)19-11-16(17)18;1-16-14-8-4-12(5-9-14)10-11-2-6-13(15)7-3-11/h4-5,8-9,12,14H,2-3,6-7,10-11H2,1H3,(H,17,18);4-5,8-9,11,13,15H,2-3,6-7,10H2,1H3.
What are the key properties of 4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol;2-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxyacetic acid?
4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol;2-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxyacetic acid has a molecular weight of 530.80 g/mol, XLogP of 7.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-ol;2-[4-[(4-methylsulfanylphenyl)methyl]cyclohexyl]oxyacetic acid is sourced from PubChem (CID 157268863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).