2,2,12,12-tetramethyl-3,7,11-tris(sulfanyl)tridecane-5,9-diol

C17H36O2S3 — CID 141275399

IUPAC2,2,12,12-tetramethyl-3,7,11-tris(sulfanyl)tridecane-5,9-diol
SMILESCC(C)(C)C(S)CC(O)CC(S)CC(O)CC(S)C(C)(C)C
InChIInChI=1S/C17H36O2S3/c1-16(2,3)14(21)9-11(18)7-13(20)8-12(19)10-15(22)17(4,5)6/h11-15,18-22H,7-10H2,1-6H3
InChIKeyMHFQWQUQWXJZFU-UHFFFAOYSA-N
MW368.67 g/mol
LogP4.26
Rot. Bonds8

About 2,2,12,12-tetramethyl-3,7,11-tris(sulfanyl)tridecane-5,9-diol

2,2,12,12-tetramethyl-3,7,11-tris(sulfanyl)tridecane-5,9-diol (PubChem CID 141275399) has the molecular formula C17H36O2S3 and a molecular weight of 368.67 g/mol. Its IUPAC name is 2,2,12,12-tetramethyl-3,7,11-tris(sulfanyl)tridecane-5,9-diol.

Molecular Properties

Compound Name2,2,12,12-tetramethyl-3,7,11-tris(sulfanyl)tridecane-5,9-diol
PubChem CID141275399
Molecular FormulaC17H36O2S3
Molecular Weight368.67 g/mol
Exact Mass368.19
IUPAC Name2,2,12,12-tetramethyl-3,7,11-tris(sulfanyl)tridecane-5,9-diol
SMILESCC(C)(C)C(S)CC(O)CC(S)CC(O)CC(S)C(C)(C)C
InChIInChI=1S/C17H36O2S3/c1-16(2,3)14(21)9-11(18)7-13(20)8-12(19)10-15(22)17(4,5)6/h11-15,18-22H,7-10H2,1-6H3
InChIKeyMHFQWQUQWXJZFU-UHFFFAOYSA-N
XLogP4.26
TPSA40.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.67
LogP ≤ 54.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,12,12-tetramethyl-3,7,11-tris(sulfanyl)tridecane-5,9-diol?
The IUPAC name of 2,2,12,12-tetramethyl-3,7,11-tris(sulfanyl)tridecane-5,9-diol (CID 141275399) is 2,2,12,12-tetramethyl-3,7,11-tris(sulfanyl)tridecane-5,9-diol.
What is the SMILES notation for 2,2,12,12-tetramethyl-3,7,11-tris(sulfanyl)tridecane-5,9-diol?
The canonical SMILES for 2,2,12,12-tetramethyl-3,7,11-tris(sulfanyl)tridecane-5,9-diol is CC(C)(C)C(S)CC(O)CC(S)CC(O)CC(S)C(C)(C)C.
What is the InChIKey of 2,2,12,12-tetramethyl-3,7,11-tris(sulfanyl)tridecane-5,9-diol?
The InChIKey is MHFQWQUQWXJZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O2S3/c1-16(2,3)14(21)9-11(18)7-13(20)8-12(19)10-15(22)17(4,5)6/h11-15,18-22H,7-10H2,1-6H3.
What are the key properties of 2,2,12,12-tetramethyl-3,7,11-tris(sulfanyl)tridecane-5,9-diol?
2,2,12,12-tetramethyl-3,7,11-tris(sulfanyl)tridecane-5,9-diol has a molecular weight of 368.67 g/mol, XLogP of 4.26, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,12,12-tetramethyl-3,7,11-tris(sulfanyl)tridecane-5,9-diol is sourced from PubChem (CID 141275399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).