2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-6-thiol

C29H50OS — CID 154968639

IUPAC2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-6-thiol
SMILESCc1c(C)c2c(c(C)c1S)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C29H50OS/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)28(31)24(6)23(5)27(26)30-29/h20-22,31H,9-19H2,1-8H3
InChIKeyJFIYRQQSASMIQQ-UHFFFAOYSA-N
MW446.79 g/mol
LogP9.42
Rot. Bonds12

About 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-6-thiol

2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-6-thiol (PubChem CID 154968639) has the molecular formula C29H50OS and a molecular weight of 446.79 g/mol. Its IUPAC name is 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-6-thiol.

Molecular Properties

Compound Name2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-6-thiol
PubChem CID154968639
Molecular FormulaC29H50OS
Molecular Weight446.79 g/mol
Exact Mass446.36
IUPAC Name2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-6-thiol
SMILESCc1c(C)c2c(c(C)c1S)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C29H50OS/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)28(31)24(6)23(5)27(26)30-29/h20-22,31H,9-19H2,1-8H3
InChIKeyJFIYRQQSASMIQQ-UHFFFAOYSA-N
XLogP9.42
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.79
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2,5,7,8-tetramethyl-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 11992150
(2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride
CID 141451505
methane;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 158950682
(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 146823201
calcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 173034485
2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol
CID 123549807
sulfuric acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 175105897
(E)-but-2-enedioic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 174773601
(2R)-2-[(8S)-8,12-dimethyltridecyl]-2,5,7,8-tetramethyl-6-propan-2-yl-3,4-dihydrochromene;ethane
CID 142957328
(2R)-5-[2-[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]ethyl]-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 13343559
2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethanamine
CID 50941370
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472

Frequently Asked Questions

What is the IUPAC name of 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-6-thiol?
The IUPAC name of 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-6-thiol (CID 154968639) is 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-6-thiol.
What is the SMILES notation for 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-6-thiol?
The canonical SMILES for 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-6-thiol is Cc1c(C)c2c(c(C)c1S)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.
What is the InChIKey of 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-6-thiol?
The InChIKey is JFIYRQQSASMIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50OS/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)28(31)24(6)23(5)27(26)30-29/h20-22,31H,9-19H2,1-8H3.
What are the key properties of 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-6-thiol?
2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-6-thiol has a molecular weight of 446.79 g/mol, XLogP of 9.42, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-6-thiol is sourced from PubChem (CID 154968639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).