ethane;1-methylthianthrene;2-methylthianthrene

C34H44S4 — CID 160659064

IUPACethane;1-methylthianthrene;2-methylthianthrene
SMILESCC.CC.CC.CC.Cc1ccc2c(c1)Sc1ccccc1S2.Cc1cccc2c1Sc1ccccc1S2
InChIInChI=1S/2C13H10S2.4C2H6/c1-9-5-4-8-12-13(9)15-11-7-3-2-6-10(11)14-12;1-9-6-7-12-13(8-9)15-11-5-3-2-4-10(11)14-12;4*1-2/h2*2-8H,1H3;4*1-2H3
InChIKeyRLKVYNAJRZKPFP-UHFFFAOYSA-N
MW580.99 g/mol
LogP13.33
Rot. Bonds

About ethane;1-methylthianthrene;2-methylthianthrene

ethane;1-methylthianthrene;2-methylthianthrene (PubChem CID 160659064) has the molecular formula C34H44S4 and a molecular weight of 580.99 g/mol. Its IUPAC name is ethane;1-methylthianthrene;2-methylthianthrene.

Molecular Properties

Compound Nameethane;1-methylthianthrene;2-methylthianthrene
PubChem CID160659064
Molecular FormulaC34H44S4
Molecular Weight580.99 g/mol
Exact Mass580.23
IUPAC Nameethane;1-methylthianthrene;2-methylthianthrene
SMILESCC.CC.CC.CC.Cc1ccc2c(c1)Sc1ccccc1S2.Cc1cccc2c1Sc1ccccc1S2
InChIInChI=1S/2C13H10S2.4C2H6/c1-9-5-4-8-12-13(9)15-11-7-3-2-6-10(11)14-12;1-9-6-7-12-13(8-9)15-11-5-3-2-4-10(11)14-12;4*1-2/h2*2-8H,1H3;4*1-2H3
InChIKeyRLKVYNAJRZKPFP-UHFFFAOYSA-N
XLogP13.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.99
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-methylthianthrene-2-thiol
CID 158547200
2,5-dimethyl-3-phenylthiophene;3,6-dimethyl-1,2,4,5-tetrazine;2,5-dimethyl-1,3,4-thiadiazole;1,4-dimethylthianthrene;1,6-dimethylthianthrene;1,7-dimethylthianthrene;1,8-dimethylthianthrene;1,9-dimethylthianthrene;2,3-dimethylthianthrene;2,4-dimethyl-1,3-thiazole
CID 158381049
3-(7-methylthianthren-2-yl)-10H-phenothiazine
CID 175624592
1,4-dimethyldibenzo-p-dioxin;1,6-dimethyldibenzo-p-dioxin;1,7-dimethyldibenzo-p-dioxin;1,8-dimethyldibenzo-p-dioxin;1,9-dimethyldibenzo-p-dioxin;2,3-dimethyldibenzo-p-dioxin;2,7-dimethyldibenzo-p-dioxin;2,8-dimethyldibenzo-p-dioxin;2,7-dimethylthianthrene;2,8-dimethylthianthrene
CID 158696958
2-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 89457439
2-methyl-10H-phenothiazine
CID 611628
(9Z)-9-ethylidene-2-methylthioxanthene
CID 71035873
CID 160621349
CID 160621349
6-bromothianthren-2-amine
CID 59797430
benzo[b]thianthrene
CID 19906774
7-methyl-1,4,2-benzodithiazin-3-amine
CID 142252397
1,2,4,5-tetramethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161029481

Frequently Asked Questions

What is the IUPAC name of ethane;1-methylthianthrene;2-methylthianthrene?
The IUPAC name of ethane;1-methylthianthrene;2-methylthianthrene (CID 160659064) is ethane;1-methylthianthrene;2-methylthianthrene.
What is the SMILES notation for ethane;1-methylthianthrene;2-methylthianthrene?
The canonical SMILES for ethane;1-methylthianthrene;2-methylthianthrene is CC.CC.CC.CC.Cc1ccc2c(c1)Sc1ccccc1S2.Cc1cccc2c1Sc1ccccc1S2.
What is the InChIKey of ethane;1-methylthianthrene;2-methylthianthrene?
The InChIKey is RLKVYNAJRZKPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H10S2.4C2H6/c1-9-5-4-8-12-13(9)15-11-7-3-2-6-10(11)14-12;1-9-6-7-12-13(8-9)15-11-5-3-2-4-10(11)14-12;4*1-2/h2*2-8H,1H3;4*1-2H3.
What are the key properties of ethane;1-methylthianthrene;2-methylthianthrene?
ethane;1-methylthianthrene;2-methylthianthrene has a molecular weight of 580.99 g/mol, XLogP of 13.33, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylthianthrene;2-methylthianthrene is sourced from PubChem (CID 160659064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).