2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol

C29H50OS — CID 54410535

IUPAC2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol
SMILESCC(=CCc1c(C)c(C)c(C)c(O)c1S)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C29H50OS/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-27-25(7)24(6)26(8)28(30)29(27)31/h18,20-22,30-31H,9-17,19H2,1-8H3
InChIKeyVTUQUBRFFWFAKF-UHFFFAOYSA-N
MW446.79 g/mol
LogP9.53
Rot. Bonds14

About 2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol

2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol (PubChem CID 54410535) has the molecular formula C29H50OS and a molecular weight of 446.79 g/mol. Its IUPAC name is 2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol.

Molecular Properties

Compound Name2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol
PubChem CID54410535
Molecular FormulaC29H50OS
Molecular Weight446.79 g/mol
Exact Mass446.36
IUPAC Name2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol
SMILESCC(=CCc1c(C)c(C)c(C)c(O)c1S)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C29H50OS/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-27-25(7)24(6)26(8)28(30)29(27)31/h18,20-22,30-31H,9-17,19H2,1-8H3
InChIKeyVTUQUBRFFWFAKF-UHFFFAOYSA-N
XLogP9.53
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.79
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol
CID 5189703
[4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate
CID 10434967
2,3-dimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol
CID 23724602
4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate
CID 102119808
[4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate
CID 130404620
3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,2-diol
CID 19863840
1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene
CID 118053661
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
(E)-1-(2,5-dihydroxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-one
CID 137412886
2-ethyl-6-(3,7,11,15-tetramethylhexadec-2-enyl)benzene-1,4-diol
CID 70000983
(E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905050

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol?
The IUPAC name of 2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol (CID 54410535) is 2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol.
What is the SMILES notation for 2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol?
The canonical SMILES for 2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol is CC(=CCc1c(C)c(C)c(C)c(O)c1S)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol?
The InChIKey is VTUQUBRFFWFAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50OS/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-27-25(7)24(6)26(8)28(30)29(27)31/h18,20-22,30-31H,9-17,19H2,1-8H3.
What are the key properties of 2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol?
2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol has a molecular weight of 446.79 g/mol, XLogP of 9.53, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol is sourced from PubChem (CID 54410535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).