[9,10-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-2-yl]methanol

C25H22OS8 — CID 10326165

IUPAC[9,10-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-2-yl]methanol
SMILESCSC1=C(SC)SC(=c2c3ccccc3c(=C3SC(SC)=C(SC)S3)c3cc(CO)ccc23)S1
InChIInChI=1S/C25H22OS8/c1-27-22-23(28-2)32-20(31-22)18-14-7-5-6-8-15(14)19(17-11-13(12-26)9-10-16(17)18)21-33-24(29-3)25(30-4)34-21/h5-11,26H,12H2,1-4H3
InChIKeyRLBJCQDDGDOFQG-UHFFFAOYSA-N
MW594.99 g/mol
LogP8.28
Rot. Bonds5

About [9,10-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-2-yl]methanol

[9,10-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-2-yl]methanol (PubChem CID 10326165) has the molecular formula C25H22OS8 and a molecular weight of 594.99 g/mol. Its IUPAC name is [9,10-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-2-yl]methanol.

Molecular Properties

Compound Name[9,10-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-2-yl]methanol
PubChem CID10326165
Molecular FormulaC25H22OS8
Molecular Weight594.99 g/mol
Exact Mass593.94
IUPAC Name[9,10-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-2-yl]methanol
SMILESCSC1=C(SC)SC(=c2c3ccccc3c(=C3SC(SC)=C(SC)S3)c3cc(CO)ccc23)S1
InChIInChI=1S/C25H22OS8/c1-27-22-23(28-2)32-20(31-22)18-14-7-5-6-8-15(14)19(17-11-13(12-26)9-10-16(17)18)21-33-24(29-3)25(30-4)34-21/h5-11,26H,12H2,1-4H3
InChIKeyRLBJCQDDGDOFQG-UHFFFAOYSA-N
XLogP8.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.99
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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(6-Pentylnaphthalen-2-yl)methanol
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Arotinoic methanol
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[(4bR,8aS)-1-ethyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]methanol
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Acrepseudoterin
CID 170989343
Smr 2
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(S)-(4-methylphenyl)-naphthalen-1-ylmethanol
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[2-(4-Fluorophenyl)-3-(hydroxymethyl)-4,6-di(propan-2-yl)phenyl]-phenylmethanethione
CID 87417044

Frequently Asked Questions

What is the IUPAC name of [9,10-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-2-yl]methanol?
The IUPAC name of [9,10-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-2-yl]methanol (CID 10326165) is [9,10-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-2-yl]methanol.
What is the SMILES notation for [9,10-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-2-yl]methanol?
The canonical SMILES for [9,10-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-2-yl]methanol is CSC1=C(SC)SC(=c2c3ccccc3c(=C3SC(SC)=C(SC)S3)c3cc(CO)ccc23)S1.
What is the InChIKey of [9,10-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-2-yl]methanol?
The InChIKey is RLBJCQDDGDOFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22OS8/c1-27-22-23(28-2)32-20(31-22)18-14-7-5-6-8-15(14)19(17-11-13(12-26)9-10-16(17)18)21-33-24(29-3)25(30-4)34-21/h5-11,26H,12H2,1-4H3.
What are the key properties of [9,10-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-2-yl]methanol?
[9,10-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-2-yl]methanol has a molecular weight of 594.99 g/mol, XLogP of 8.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9,10-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-2-yl]methanol is sourced from PubChem (CID 10326165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).