[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate

C22H31BrO3S — CID 155447459

IUPAC[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(OC(=O)SCCCBr)c1
InChIInChI=1S/C22H31BrO3S/c1-3-4-5-9-17-14-19(24)21(18-10-6-8-16(2)13-18)20(15-17)26-22(25)27-12-7-11-23/h13-15,18,24H,3-12H2,1-2H3
InChIKeyOBPGTFJDXNMRRQ-UHFFFAOYSA-N
MW455.46 g/mol
LogP7.36
Rot. Bonds9

About [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate

[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate (PubChem CID 155447459) has the molecular formula C22H31BrO3S and a molecular weight of 455.46 g/mol. Its IUPAC name is [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate.

Molecular Properties

Compound Name[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate
PubChem CID155447459
Molecular FormulaC22H31BrO3S
Molecular Weight455.46 g/mol
Exact Mass454.12
IUPAC Name[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(OC(=O)SCCCBr)c1
InChIInChI=1S/C22H31BrO3S/c1-3-4-5-9-17-14-19(24)21(18-10-6-8-16(2)13-18)20(15-17)26-22(25)27-12-7-11-23/h13-15,18,24H,3-12H2,1-2H3
InChIKeyOBPGTFJDXNMRRQ-UHFFFAOYSA-N
XLogP7.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene
CID 156727455
3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 156727476
2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol
CID 155575168
methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 155461256
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
ethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate
CID 155575875
3-(cyclohexyloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155461422
azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate
CID 167538191
3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575815
3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate
CID 155575775
3-ethyl-4-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]azetidin-2-one;prop-1-ene
CID 155749030
[3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate
CID 170609114

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate?
The IUPAC name of [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate (CID 155447459) is [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate.
What is the SMILES notation for [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate?
The canonical SMILES for [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate is CCCCCc1cc(O)c(C2C=C(C)CCC2)c(OC(=O)SCCCBr)c1.
What is the InChIKey of [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate?
The InChIKey is OBPGTFJDXNMRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrO3S/c1-3-4-5-9-17-14-19(24)21(18-10-6-8-16(2)13-18)20(15-17)26-22(25)27-12-7-11-23/h13-15,18,24H,3-12H2,1-2H3.
What are the key properties of [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate?
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate has a molecular weight of 455.46 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate is sourced from PubChem (CID 155447459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).