3-[[2-[4,5-bis(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-4-yl]sulfanylmethyl]pyridine

C30H24N4S8 — CID 101228131

IUPAC3-[[2-[4,5-bis(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-4-yl]sulfanylmethyl]pyridine
SMILESc1cncc(CSC2=C(SCc3cccnc3)SC(=C3SC(SCc4cccnc4)=C(SCc4cccnc4)S3)S2)c1
InChIInChI=1S/C30H24N4S8/c1-5-21(13-31-9-1)17-35-25-26(36-18-22-6-2-10-32-14-22)40-29(39-25)30-41-27(37-19-23-7-3-11-33-15-23)28(42-30)38-20-24-8-4-12-34-16-24/h1-16H,17-20H2
InChIKeyGWJGBOHBZQRDIG-UHFFFAOYSA-N
MW697.09 g/mol
LogP10.64
Rot. Bonds12

About 3-[[2-[4,5-bis(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-4-yl]sulfanylmethyl]pyridine

3-[[2-[4,5-bis(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-4-yl]sulfanylmethyl]pyridine (PubChem CID 101228131) has the molecular formula C30H24N4S8 and a molecular weight of 697.09 g/mol. Its IUPAC name is 3-[[2-[4,5-bis(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-4-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name3-[[2-[4,5-bis(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-4-yl]sulfanylmethyl]pyridine
PubChem CID101228131
Molecular FormulaC30H24N4S8
Molecular Weight697.09 g/mol
Exact Mass695.98
IUPAC Name3-[[2-[4,5-bis(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-4-yl]sulfanylmethyl]pyridine
SMILESc1cncc(CSC2=C(SCc3cccnc3)SC(=C3SC(SCc4cccnc4)=C(SCc4cccnc4)S3)S2)c1
InChIInChI=1S/C30H24N4S8/c1-5-21(13-31-9-1)17-35-25-26(36-18-22-6-2-10-32-14-22)40-29(39-25)30-41-27(37-19-23-7-3-11-33-15-23)28(42-30)38-20-24-8-4-12-34-16-24/h1-16H,17-20H2
InChIKeyGWJGBOHBZQRDIG-UHFFFAOYSA-N
XLogP10.64
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.09
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

3-(phenylsulfanylmethyl)pyridine;hydrochloride
CID 71374325
3-(benzylsulfanylmethyl)pyridine
CID 3025143
3-(pyridin-3-ylmethylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine
CID 169005256
4-(pyridin-3-ylmethylsulfanyl)-1,3-dithiole-2-thione
CID 101154029
3-(ethylsulfanylmethyl)pyridine
CID 3025109
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
3-(ethynylsulfanylmethyl)pyridine
CID 69152778
2-methyl-1-(pyridin-3-ylmethylsulfanyl)propan-2-amine
CID 66230417
2-(pyridin-3-ylmethylsulfanyl)-1H-benzimidazole
CID 3012526
N-methyl-1-[3-(pyridin-3-ylmethylsulfanyl)phenyl]methanamine
CID 66346653
3-ethylpyridine
CID 10823
bis(pyridin-3-ylmethyl)azanium
CID 6946562

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4,5-bis(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-4-yl]sulfanylmethyl]pyridine?
The IUPAC name of 3-[[2-[4,5-bis(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-4-yl]sulfanylmethyl]pyridine (CID 101228131) is 3-[[2-[4,5-bis(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-4-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 3-[[2-[4,5-bis(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-4-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 3-[[2-[4,5-bis(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-4-yl]sulfanylmethyl]pyridine is c1cncc(CSC2=C(SCc3cccnc3)SC(=C3SC(SCc4cccnc4)=C(SCc4cccnc4)S3)S2)c1.
What is the InChIKey of 3-[[2-[4,5-bis(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-4-yl]sulfanylmethyl]pyridine?
The InChIKey is GWJGBOHBZQRDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4S8/c1-5-21(13-31-9-1)17-35-25-26(36-18-22-6-2-10-32-14-22)40-29(39-25)30-41-27(37-19-23-7-3-11-33-15-23)28(42-30)38-20-24-8-4-12-34-16-24/h1-16H,17-20H2.
What are the key properties of 3-[[2-[4,5-bis(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-4-yl]sulfanylmethyl]pyridine?
3-[[2-[4,5-bis(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-4-yl]sulfanylmethyl]pyridine has a molecular weight of 697.09 g/mol, XLogP of 10.64, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4,5-bis(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-4-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 101228131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).