(8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol

C24H41NOS2 — CID 142900320

IUPAC(8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol
SMILESC/C(=C/CC/C(C)=C/c1csc(C)n1)CCCC(C)C(O)C(C)SC(C)(C)C
InChIInChI=1S/C24H41NOS2/c1-17(11-9-13-18(2)15-22-16-27-21(5)25-22)12-10-14-19(3)23(26)20(4)28-24(6,7)8/h11,15-16,19-20,23,26H,9-10,12-14H2,1-8H3/b17-11-,18-15+
InChIKeyKRKKMPORIDRLPF-QPKUOHGASA-N
MW423.73 g/mol
LogP7.67
Rot. Bonds11

About (8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol

(8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol (PubChem CID 142900320) has the molecular formula C24H41NOS2 and a molecular weight of 423.73 g/mol. Its IUPAC name is (8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol.

Molecular Properties

Compound Name(8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol
PubChem CID142900320
Molecular FormulaC24H41NOS2
Molecular Weight423.73 g/mol
Exact Mass423.26
IUPAC Name(8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol
SMILESC/C(=C/CC/C(C)=C/c1csc(C)n1)CCCC(C)C(O)C(C)SC(C)(C)C
InChIInChI=1S/C24H41NOS2/c1-17(11-9-13-18(2)15-22-16-27-21(5)25-22)12-10-14-19(3)23(26)20(4)28-24(6,7)8/h11,15-16,19-20,23,26H,9-10,12-14H2,1-8H3/b17-11-,18-15+
InChIKeyKRKKMPORIDRLPF-QPKUOHGASA-N
XLogP7.67
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.73
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol?
The IUPAC name of (8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol (CID 142900320) is (8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol.
What is the SMILES notation for (8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol?
The canonical SMILES for (8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol is C/C(=C/CC/C(C)=C/c1csc(C)n1)CCCC(C)C(O)C(C)SC(C)(C)C.
What is the InChIKey of (8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol?
The InChIKey is KRKKMPORIDRLPF-QPKUOHGASA-N. The full InChI is InChI=1S/C24H41NOS2/c1-17(11-9-13-18(2)15-22-16-27-21(5)25-22)12-10-14-19(3)23(26)20(4)28-24(6,7)8/h11,15-16,19-20,23,26H,9-10,12-14H2,1-8H3/b17-11-,18-15+.
What are the key properties of (8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol?
(8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol has a molecular weight of 423.73 g/mol, XLogP of 7.67, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol is sourced from PubChem (CID 142900320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).