1,9-bis(sulfanyl)-5,5-bis(4-sulfanyl-2-sulfanylidenebutyl)nonane-3,7-dithione

C17H28S8 — CID 87547576

IUPAC1,9-bis(sulfanyl)-5,5-bis(4-sulfanyl-2-sulfanylidenebutyl)nonane-3,7-dithione
SMILESS=C(CCS)CC(CC(=S)CCS)(CC(=S)CCS)CC(=S)CCS
InChIInChI=1S/C17H28S8/c18-5-1-13(22)9-17(10-14(23)2-6-19,11-15(24)3-7-20)12-16(25)4-8-21/h18-21H,1-12H2
InChIKeyZQVQRZUSBCZOKD-UHFFFAOYSA-N
MW488.95 g/mol
LogP6.29
Rot. Bonds16

About 1,9-bis(sulfanyl)-5,5-bis(4-sulfanyl-2-sulfanylidenebutyl)nonane-3,7-dithione

1,9-bis(sulfanyl)-5,5-bis(4-sulfanyl-2-sulfanylidenebutyl)nonane-3,7-dithione (PubChem CID 87547576) has the molecular formula C17H28S8 and a molecular weight of 488.95 g/mol. Its IUPAC name is 1,9-bis(sulfanyl)-5,5-bis(4-sulfanyl-2-sulfanylidenebutyl)nonane-3,7-dithione.

Molecular Properties

Compound Name1,9-bis(sulfanyl)-5,5-bis(4-sulfanyl-2-sulfanylidenebutyl)nonane-3,7-dithione
PubChem CID87547576
Molecular FormulaC17H28S8
Molecular Weight488.95 g/mol
Exact Mass488.00
IUPAC Name1,9-bis(sulfanyl)-5,5-bis(4-sulfanyl-2-sulfanylidenebutyl)nonane-3,7-dithione
SMILESS=C(CCS)CC(CC(=S)CCS)(CC(=S)CCS)CC(=S)CCS
InChIInChI=1S/C17H28S8/c18-5-1-13(22)9-17(10-14(23)2-6-19,11-15(24)3-7-20)12-16(25)4-8-21/h18-21H,1-12H2
InChIKeyZQVQRZUSBCZOKD-UHFFFAOYSA-N
XLogP6.29
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.95
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,9-bis(sulfanyl)-5,5-bis(4-sulfanyl-2-sulfanylidenebutyl)nonane-3,7-dithione?
The IUPAC name of 1,9-bis(sulfanyl)-5,5-bis(4-sulfanyl-2-sulfanylidenebutyl)nonane-3,7-dithione (CID 87547576) is 1,9-bis(sulfanyl)-5,5-bis(4-sulfanyl-2-sulfanylidenebutyl)nonane-3,7-dithione.
What is the SMILES notation for 1,9-bis(sulfanyl)-5,5-bis(4-sulfanyl-2-sulfanylidenebutyl)nonane-3,7-dithione?
The canonical SMILES for 1,9-bis(sulfanyl)-5,5-bis(4-sulfanyl-2-sulfanylidenebutyl)nonane-3,7-dithione is S=C(CCS)CC(CC(=S)CCS)(CC(=S)CCS)CC(=S)CCS.
What is the InChIKey of 1,9-bis(sulfanyl)-5,5-bis(4-sulfanyl-2-sulfanylidenebutyl)nonane-3,7-dithione?
The InChIKey is ZQVQRZUSBCZOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28S8/c18-5-1-13(22)9-17(10-14(23)2-6-19,11-15(24)3-7-20)12-16(25)4-8-21/h18-21H,1-12H2.
What are the key properties of 1,9-bis(sulfanyl)-5,5-bis(4-sulfanyl-2-sulfanylidenebutyl)nonane-3,7-dithione?
1,9-bis(sulfanyl)-5,5-bis(4-sulfanyl-2-sulfanylidenebutyl)nonane-3,7-dithione has a molecular weight of 488.95 g/mol, XLogP of 6.29, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-bis(sulfanyl)-5,5-bis(4-sulfanyl-2-sulfanylidenebutyl)nonane-3,7-dithione is sourced from PubChem (CID 87547576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).