(E,3S,4S)-5-hexylsulfanyl-4-methyl-3-phenylhept-5-en-1-ol

C20H32OS — CID 11438607

IUPAC(E,3S,4S)-5-hexylsulfanyl-4-methyl-3-phenylhept-5-en-1-ol
SMILESC/C=C(/SCCCCCC)[C@@H](C)[C@H](CCO)c1ccccc1
InChIInChI=1S/C20H32OS/c1-4-6-7-11-16-22-20(5-2)17(3)19(14-15-21)18-12-9-8-10-13-18/h5,8-10,12-13,17,19,21H,4,6-7,11,14-16H2,1-3H3/b20-5+/t17-,19-/m0/s1
InChIKeyCQLUADPPFLEJIC-IKXORMRUSA-N
MW320.54 g/mol
LogP6.01
Rot. Bonds11

About (E,3S,4S)-5-hexylsulfanyl-4-methyl-3-phenylhept-5-en-1-ol

(E,3S,4S)-5-hexylsulfanyl-4-methyl-3-phenylhept-5-en-1-ol (PubChem CID 11438607) has the molecular formula C20H32OS and a molecular weight of 320.54 g/mol. Its IUPAC name is (E,3S,4S)-5-hexylsulfanyl-4-methyl-3-phenylhept-5-en-1-ol.

Molecular Properties

Compound Name(E,3S,4S)-5-hexylsulfanyl-4-methyl-3-phenylhept-5-en-1-ol
PubChem CID11438607
Molecular FormulaC20H32OS
Molecular Weight320.54 g/mol
Exact Mass320.22
IUPAC Name(E,3S,4S)-5-hexylsulfanyl-4-methyl-3-phenylhept-5-en-1-ol
SMILESC/C=C(/SCCCCCC)[C@@H](C)[C@H](CCO)c1ccccc1
InChIInChI=1S/C20H32OS/c1-4-6-7-11-16-22-20(5-2)17(3)19(14-15-21)18-12-9-8-10-13-18/h5,8-10,12-13,17,19,21H,4,6-7,11,14-16H2,1-3H3/b20-5+/t17-,19-/m0/s1
InChIKeyCQLUADPPFLEJIC-IKXORMRUSA-N
XLogP6.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.54
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,3S,4S)-5-hexylsulfanyl-4-methyl-3-phenylhept-5-en-1-ol with MolForge

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Related Compounds

2-methyl-3-phenylpentadecanethioic S-acid
CID 88687395
3-phenylundecan-1-ol
CID 101150144
(2R,3R)-2,3-diphenylpentane-1,5-diol
CID 102125969
octyl 3,3-diphenylprop-2-enedithioate
CID 102189607
2-pentylsulfanyl-2-phenylethanol
CID 102415484
S-decyl benzenecarbothioate
CID 11616108
(2R,3R)-3-phenyl-2-propylpentane-1,5-diol
CID 135006728
butylsulfanyl(1-phenylethylsulfanyl)methanethione
CID 87857320
S-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate
CID 11974271
(1-dodecylsulfanyl-2-phenylethenyl)benzene
CID 72811867
(1R)-1-phenyloctan-1-ol
CID 12794259
5-methylundecan-6-ylbenzene
CID 173025924

Frequently Asked Questions

What is the IUPAC name of (E,3S,4S)-5-hexylsulfanyl-4-methyl-3-phenylhept-5-en-1-ol?
The IUPAC name of (E,3S,4S)-5-hexylsulfanyl-4-methyl-3-phenylhept-5-en-1-ol (CID 11438607) is (E,3S,4S)-5-hexylsulfanyl-4-methyl-3-phenylhept-5-en-1-ol.
What is the SMILES notation for (E,3S,4S)-5-hexylsulfanyl-4-methyl-3-phenylhept-5-en-1-ol?
The canonical SMILES for (E,3S,4S)-5-hexylsulfanyl-4-methyl-3-phenylhept-5-en-1-ol is C/C=C(/SCCCCCC)[C@@H](C)[C@H](CCO)c1ccccc1.
What is the InChIKey of (E,3S,4S)-5-hexylsulfanyl-4-methyl-3-phenylhept-5-en-1-ol?
The InChIKey is CQLUADPPFLEJIC-IKXORMRUSA-N. The full InChI is InChI=1S/C20H32OS/c1-4-6-7-11-16-22-20(5-2)17(3)19(14-15-21)18-12-9-8-10-13-18/h5,8-10,12-13,17,19,21H,4,6-7,11,14-16H2,1-3H3/b20-5+/t17-,19-/m0/s1.
What are the key properties of (E,3S,4S)-5-hexylsulfanyl-4-methyl-3-phenylhept-5-en-1-ol?
(E,3S,4S)-5-hexylsulfanyl-4-methyl-3-phenylhept-5-en-1-ol has a molecular weight of 320.54 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4S)-5-hexylsulfanyl-4-methyl-3-phenylhept-5-en-1-ol is sourced from PubChem (CID 11438607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).