3,5,6,12-tetramethyltricyclo[6.5.0.01,4]tridecane-3,5,11,12-tetrathiol

C17H30S4 — CID 146569595

IUPAC3,5,6,12-tetramethyltricyclo[6.5.0.01,4]tridecane-3,5,11,12-tetrathiol
SMILESCC1CC2CCC(S)C(C)(S)CC23CC(C)(S)C3C1(C)S
InChIInChI=1S/C17H30S4/c1-10-7-11-5-6-12(18)14(2,19)8-17(11)9-15(3,20)13(17)16(10,4)21/h10-13,18-21H,5-9H2,1-4H3
InChIKeyYQMVMYKMKURTTF-UHFFFAOYSA-N
MW362.70 g/mol
LogP5.20
Rot. Bonds

About 3,5,6,12-tetramethyltricyclo[6.5.0.01,4]tridecane-3,5,11,12-tetrathiol

3,5,6,12-tetramethyltricyclo[6.5.0.01,4]tridecane-3,5,11,12-tetrathiol (PubChem CID 146569595) has the molecular formula C17H30S4 and a molecular weight of 362.70 g/mol. Its IUPAC name is 3,5,6,12-tetramethyltricyclo[6.5.0.01,4]tridecane-3,5,11,12-tetrathiol.

Molecular Properties

Compound Name3,5,6,12-tetramethyltricyclo[6.5.0.01,4]tridecane-3,5,11,12-tetrathiol
PubChem CID146569595
Molecular FormulaC17H30S4
Molecular Weight362.70 g/mol
Exact Mass362.12
IUPAC Name3,5,6,12-tetramethyltricyclo[6.5.0.01,4]tridecane-3,5,11,12-tetrathiol
SMILESCC1CC2CCC(S)C(C)(S)CC23CC(C)(S)C3C1(C)S
InChIInChI=1S/C17H30S4/c1-10-7-11-5-6-12(18)14(2,19)8-17(11)9-15(3,20)13(17)16(10,4)21/h10-13,18-21H,5-9H2,1-4H3
InChIKeyYQMVMYKMKURTTF-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.70
LogP ≤ 55.20
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 3,5,6,12-tetramethyltricyclo[6.5.0.01,4]tridecane-3,5,11,12-tetrathiol?
The IUPAC name of 3,5,6,12-tetramethyltricyclo[6.5.0.01,4]tridecane-3,5,11,12-tetrathiol (CID 146569595) is 3,5,6,12-tetramethyltricyclo[6.5.0.01,4]tridecane-3,5,11,12-tetrathiol.
What is the SMILES notation for 3,5,6,12-tetramethyltricyclo[6.5.0.01,4]tridecane-3,5,11,12-tetrathiol?
The canonical SMILES for 3,5,6,12-tetramethyltricyclo[6.5.0.01,4]tridecane-3,5,11,12-tetrathiol is CC1CC2CCC(S)C(C)(S)CC23CC(C)(S)C3C1(C)S.
What is the InChIKey of 3,5,6,12-tetramethyltricyclo[6.5.0.01,4]tridecane-3,5,11,12-tetrathiol?
The InChIKey is YQMVMYKMKURTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30S4/c1-10-7-11-5-6-12(18)14(2,19)8-17(11)9-15(3,20)13(17)16(10,4)21/h10-13,18-21H,5-9H2,1-4H3.
What are the key properties of 3,5,6,12-tetramethyltricyclo[6.5.0.01,4]tridecane-3,5,11,12-tetrathiol?
3,5,6,12-tetramethyltricyclo[6.5.0.01,4]tridecane-3,5,11,12-tetrathiol has a molecular weight of 362.70 g/mol, XLogP of 5.20, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,12-tetramethyltricyclo[6.5.0.01,4]tridecane-3,5,11,12-tetrathiol is sourced from PubChem (CID 146569595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).