2-dodecan-6-yl-5-hexyl-4-(1-methylsulfanylheptan-3-yl)-1,3-thiazolidine

C29H59NS2 — CID 123497904

IUPAC2-dodecan-6-yl-5-hexyl-4-(1-methylsulfanylheptan-3-yl)-1,3-thiazolidine
SMILESCCCCCCC(CCCCC)C1NC(C(CCCC)CCSC)C(CCCCCC)S1
InChIInChI=1S/C29H59NS2/c1-6-10-14-17-21-26(20-16-12-8-3)29-30-28(25(19-13-9-4)23-24-31-5)27(32-29)22-18-15-11-7-2/h25-30H,6-24H2,1-5H3
InChIKeyVTAFXINOCPEWTG-UHFFFAOYSA-N
MW485.93 g/mol
LogP10.08
Rot. Bonds22

About 2-dodecan-6-yl-5-hexyl-4-(1-methylsulfanylheptan-3-yl)-1,3-thiazolidine

2-dodecan-6-yl-5-hexyl-4-(1-methylsulfanylheptan-3-yl)-1,3-thiazolidine (PubChem CID 123497904) has the molecular formula C29H59NS2 and a molecular weight of 485.93 g/mol. Its IUPAC name is 2-dodecan-6-yl-5-hexyl-4-(1-methylsulfanylheptan-3-yl)-1,3-thiazolidine.

Molecular Properties

Compound Name2-dodecan-6-yl-5-hexyl-4-(1-methylsulfanylheptan-3-yl)-1,3-thiazolidine
PubChem CID123497904
Molecular FormulaC29H59NS2
Molecular Weight485.93 g/mol
Exact Mass485.41
IUPAC Name2-dodecan-6-yl-5-hexyl-4-(1-methylsulfanylheptan-3-yl)-1,3-thiazolidine
SMILESCCCCCCC(CCCCC)C1NC(C(CCCC)CCSC)C(CCCCCC)S1
InChIInChI=1S/C29H59NS2/c1-6-10-14-17-21-26(20-16-12-8-3)29-30-28(25(19-13-9-4)23-24-31-5)27(32-29)22-18-15-11-7-2/h25-30H,6-24H2,1-5H3
InChIKeyVTAFXINOCPEWTG-UHFFFAOYSA-N
XLogP10.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.93
LogP ≤ 510.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dodecan-6-yl-5-hexyl-4-(1-methylsulfanylheptan-3-yl)-1,3-thiazolidine?
The IUPAC name of 2-dodecan-6-yl-5-hexyl-4-(1-methylsulfanylheptan-3-yl)-1,3-thiazolidine (CID 123497904) is 2-dodecan-6-yl-5-hexyl-4-(1-methylsulfanylheptan-3-yl)-1,3-thiazolidine.
What is the SMILES notation for 2-dodecan-6-yl-5-hexyl-4-(1-methylsulfanylheptan-3-yl)-1,3-thiazolidine?
The canonical SMILES for 2-dodecan-6-yl-5-hexyl-4-(1-methylsulfanylheptan-3-yl)-1,3-thiazolidine is CCCCCCC(CCCCC)C1NC(C(CCCC)CCSC)C(CCCCCC)S1.
What is the InChIKey of 2-dodecan-6-yl-5-hexyl-4-(1-methylsulfanylheptan-3-yl)-1,3-thiazolidine?
The InChIKey is VTAFXINOCPEWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59NS2/c1-6-10-14-17-21-26(20-16-12-8-3)29-30-28(25(19-13-9-4)23-24-31-5)27(32-29)22-18-15-11-7-2/h25-30H,6-24H2,1-5H3.
What are the key properties of 2-dodecan-6-yl-5-hexyl-4-(1-methylsulfanylheptan-3-yl)-1,3-thiazolidine?
2-dodecan-6-yl-5-hexyl-4-(1-methylsulfanylheptan-3-yl)-1,3-thiazolidine has a molecular weight of 485.93 g/mol, XLogP of 10.08, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecan-6-yl-5-hexyl-4-(1-methylsulfanylheptan-3-yl)-1,3-thiazolidine is sourced from PubChem (CID 123497904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).