7-methylthianthrene-2-thiol

C13H10S3 — CID 158547200

IUPAC7-methylthianthrene-2-thiol
SMILESCc1ccc2c(c1)Sc1ccc(S)cc1S2
InChIInChI=1S/C13H10S3/c1-8-2-4-10-12(6-8)15-11-5-3-9(14)7-13(11)16-10/h2-7,14H,1H3
InChIKeyHPGPRTBYNHGUGF-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.90
Rot. Bonds

About 7-methylthianthrene-2-thiol

7-methylthianthrene-2-thiol (PubChem CID 158547200) has the molecular formula C13H10S3 and a molecular weight of 262.42 g/mol. Its IUPAC name is 7-methylthianthrene-2-thiol.

Molecular Properties

Compound Name7-methylthianthrene-2-thiol
PubChem CID158547200
Molecular FormulaC13H10S3
Molecular Weight262.42 g/mol
Exact Mass261.99
IUPAC Name7-methylthianthrene-2-thiol
SMILESCc1ccc2c(c1)Sc1ccc(S)cc1S2
InChIInChI=1S/C13H10S3/c1-8-2-4-10-12(6-8)15-11-5-3-9(14)7-13(11)16-10/h2-7,14H,1H3
InChIKeyHPGPRTBYNHGUGF-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;1-methylthianthrene;2-methylthianthrene
CID 160659064
5,16-dimethyl-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene
CID 70923107
3-(7-methylthianthren-2-yl)-10H-phenothiazine
CID 175624592
7-methyl-1,4,2-benzodithiazin-3-amine
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6-methyl-2,3-dihydro-1,4-benzodithiine
CID 11789864
2,7-dimethylthianthrene 5-oxide
CID 142700843
(3S)-3-iodo-3,7-dimethyl-2H-thianthrene
CID 71039151
2,8-dimethyl-10,12-dihydrobenzo[b][1,5]benzothiatellurocine
CID 20731398
2-methyl-7-sulfanylfluoren-9-one
CID 148861091
potassium 3-methylbenzenethiol
CID 21119024
2-methyl-10H-phenothiazine
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(2-hydroxy-4-sulfanylphenyl)-(4-methyl-2-sulfanylphenyl)methanone
CID 144572641

Frequently Asked Questions

What is the IUPAC name of 7-methylthianthrene-2-thiol?
The IUPAC name of 7-methylthianthrene-2-thiol (CID 158547200) is 7-methylthianthrene-2-thiol.
What is the SMILES notation for 7-methylthianthrene-2-thiol?
The canonical SMILES for 7-methylthianthrene-2-thiol is Cc1ccc2c(c1)Sc1ccc(S)cc1S2.
What is the InChIKey of 7-methylthianthrene-2-thiol?
The InChIKey is HPGPRTBYNHGUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10S3/c1-8-2-4-10-12(6-8)15-11-5-3-9(14)7-13(11)16-10/h2-7,14H,1H3.
What are the key properties of 7-methylthianthrene-2-thiol?
7-methylthianthrene-2-thiol has a molecular weight of 262.42 g/mol, XLogP of 4.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylthianthrene-2-thiol is sourced from PubChem (CID 158547200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).