2,2,12,12-tetramethyl-6,8-bis(sulfanyl)tridecanedioic acid

C17H32O4S2 — CID 141083456

IUPAC2,2,12,12-tetramethyl-6,8-bis(sulfanyl)tridecanedioic acid
SMILESCC(C)(CCCC(S)CC(S)CCCC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C17H32O4S2/c1-16(2,14(18)19)9-5-7-12(22)11-13(23)8-6-10-17(3,4)15(20)21/h12-13,22-23H,5-11H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyTXTMHSALLMVUDW-UHFFFAOYSA-N
MW364.57 g/mol
LogP4.54
Rot. Bonds12

About 2,2,12,12-tetramethyl-6,8-bis(sulfanyl)tridecanedioic acid

2,2,12,12-tetramethyl-6,8-bis(sulfanyl)tridecanedioic acid (PubChem CID 141083456) has the molecular formula C17H32O4S2 and a molecular weight of 364.57 g/mol. Its IUPAC name is 2,2,12,12-tetramethyl-6,8-bis(sulfanyl)tridecanedioic acid.

Molecular Properties

Compound Name2,2,12,12-tetramethyl-6,8-bis(sulfanyl)tridecanedioic acid
PubChem CID141083456
Molecular FormulaC17H32O4S2
Molecular Weight364.57 g/mol
Exact Mass364.17
IUPAC Name2,2,12,12-tetramethyl-6,8-bis(sulfanyl)tridecanedioic acid
SMILESCC(C)(CCCC(S)CC(S)CCCC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C17H32O4S2/c1-16(2,14(18)19)9-5-7-12(22)11-13(23)8-6-10-17(3,4)15(20)21/h12-13,22-23H,5-11H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyTXTMHSALLMVUDW-UHFFFAOYSA-N
XLogP4.54
TPSA74.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.57
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-6,8-bis(sulfanyl)tridecanedioic acid?
The IUPAC name of 2,2,12,12-tetramethyl-6,8-bis(sulfanyl)tridecanedioic acid (CID 141083456) is 2,2,12,12-tetramethyl-6,8-bis(sulfanyl)tridecanedioic acid.
What is the SMILES notation for 2,2,12,12-tetramethyl-6,8-bis(sulfanyl)tridecanedioic acid?
The canonical SMILES for 2,2,12,12-tetramethyl-6,8-bis(sulfanyl)tridecanedioic acid is CC(C)(CCCC(S)CC(S)CCCC(C)(C)C(=O)O)C(=O)O.
What is the InChIKey of 2,2,12,12-tetramethyl-6,8-bis(sulfanyl)tridecanedioic acid?
The InChIKey is TXTMHSALLMVUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4S2/c1-16(2,14(18)19)9-5-7-12(22)11-13(23)8-6-10-17(3,4)15(20)21/h12-13,22-23H,5-11H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 2,2,12,12-tetramethyl-6,8-bis(sulfanyl)tridecanedioic acid?
2,2,12,12-tetramethyl-6,8-bis(sulfanyl)tridecanedioic acid has a molecular weight of 364.57 g/mol, XLogP of 4.54, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,12,12-tetramethyl-6,8-bis(sulfanyl)tridecanedioic acid is sourced from PubChem (CID 141083456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).