7-[1,3-dithian-4-ylsulfanyl(sulfanyl)methyl]sulfanyl-3,5-bis(sulfanylmethylsulfanyl)heptane-1,2,6-trithiol

C14H28S12 — CID 170692271

IUPAC7-[1,3-dithian-4-ylsulfanyl(sulfanyl)methyl]sulfanyl-3,5-bis(sulfanylmethylsulfanyl)heptane-1,2,6-trithiol
SMILESSCSC(CC(SCS)C(S)CSC(S)SC1CCSCS1)C(S)CS
InChIInChI=1S/C14H28S12/c15-4-9(18)11(23-6-16)3-12(24-7-17)10(19)5-22-14(20)26-13-1-2-21-8-25-13/h9-20H,1-8H2
InChIKeyVQTMMJFNPXYIHI-UHFFFAOYSA-N
MW581.18 g/mol
LogP6.71
Rot. Bonds14

About 7-[1,3-dithian-4-ylsulfanyl(sulfanyl)methyl]sulfanyl-3,5-bis(sulfanylmethylsulfanyl)heptane-1,2,6-trithiol

7-[1,3-dithian-4-ylsulfanyl(sulfanyl)methyl]sulfanyl-3,5-bis(sulfanylmethylsulfanyl)heptane-1,2,6-trithiol (PubChem CID 170692271) has the molecular formula C14H28S12 and a molecular weight of 581.18 g/mol. Its IUPAC name is 7-[1,3-dithian-4-ylsulfanyl(sulfanyl)methyl]sulfanyl-3,5-bis(sulfanylmethylsulfanyl)heptane-1,2,6-trithiol.

Molecular Properties

Compound Name7-[1,3-dithian-4-ylsulfanyl(sulfanyl)methyl]sulfanyl-3,5-bis(sulfanylmethylsulfanyl)heptane-1,2,6-trithiol
PubChem CID170692271
Molecular FormulaC14H28S12
Molecular Weight581.18 g/mol
Exact Mass579.88
IUPAC Name7-[1,3-dithian-4-ylsulfanyl(sulfanyl)methyl]sulfanyl-3,5-bis(sulfanylmethylsulfanyl)heptane-1,2,6-trithiol
SMILESSCSC(CC(SCS)C(S)CSC(S)SC1CCSCS1)C(S)CS
InChIInChI=1S/C14H28S12/c15-4-9(18)11(23-6-16)3-12(24-7-17)10(19)5-22-14(20)26-13-1-2-21-8-25-13/h9-20H,1-8H2
InChIKeyVQTMMJFNPXYIHI-UHFFFAOYSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500581.18
LogP ≤ 56.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[1,3-dithian-4-ylsulfanyl(sulfanyl)methyl]sulfanyl-3,5-bis(sulfanylmethylsulfanyl)heptane-1,2,6-trithiol?
The IUPAC name of 7-[1,3-dithian-4-ylsulfanyl(sulfanyl)methyl]sulfanyl-3,5-bis(sulfanylmethylsulfanyl)heptane-1,2,6-trithiol (CID 170692271) is 7-[1,3-dithian-4-ylsulfanyl(sulfanyl)methyl]sulfanyl-3,5-bis(sulfanylmethylsulfanyl)heptane-1,2,6-trithiol.
What is the SMILES notation for 7-[1,3-dithian-4-ylsulfanyl(sulfanyl)methyl]sulfanyl-3,5-bis(sulfanylmethylsulfanyl)heptane-1,2,6-trithiol?
The canonical SMILES for 7-[1,3-dithian-4-ylsulfanyl(sulfanyl)methyl]sulfanyl-3,5-bis(sulfanylmethylsulfanyl)heptane-1,2,6-trithiol is SCSC(CC(SCS)C(S)CSC(S)SC1CCSCS1)C(S)CS.
What is the InChIKey of 7-[1,3-dithian-4-ylsulfanyl(sulfanyl)methyl]sulfanyl-3,5-bis(sulfanylmethylsulfanyl)heptane-1,2,6-trithiol?
The InChIKey is VQTMMJFNPXYIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28S12/c15-4-9(18)11(23-6-16)3-12(24-7-17)10(19)5-22-14(20)26-13-1-2-21-8-25-13/h9-20H,1-8H2.
What are the key properties of 7-[1,3-dithian-4-ylsulfanyl(sulfanyl)methyl]sulfanyl-3,5-bis(sulfanylmethylsulfanyl)heptane-1,2,6-trithiol?
7-[1,3-dithian-4-ylsulfanyl(sulfanyl)methyl]sulfanyl-3,5-bis(sulfanylmethylsulfanyl)heptane-1,2,6-trithiol has a molecular weight of 581.18 g/mol, XLogP of 6.71, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1,3-dithian-4-ylsulfanyl(sulfanyl)methyl]sulfanyl-3,5-bis(sulfanylmethylsulfanyl)heptane-1,2,6-trithiol is sourced from PubChem (CID 170692271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).