7-methyl-2-prop-1-ynyl-[1]benzothiolo[5,4-e][1]benzothiole

C18H12S2 — CID 146751468

IUPAC7-methyl-2-prop-1-ynyl-[1]benzothiolo[5,4-e][1]benzothiole
SMILESCC#Cc1cc2c(ccc3c4cc(C)sc4ccc23)s1
InChIInChI=1S/C18H12S2/c1-3-4-12-10-16-14-5-7-17-15(9-11(2)19-17)13(14)6-8-18(16)20-12/h5-10H,1-2H3
InChIKeyRNJUSMWEJXYISU-UHFFFAOYSA-N
MW292.43 g/mol
LogP5.95
Rot. Bonds

About 7-methyl-2-prop-1-ynyl-[1]benzothiolo[5,4-e][1]benzothiole

7-methyl-2-prop-1-ynyl-[1]benzothiolo[5,4-e][1]benzothiole (PubChem CID 146751468) has the molecular formula C18H12S2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 7-methyl-2-prop-1-ynyl-[1]benzothiolo[5,4-e][1]benzothiole.

Molecular Properties

Compound Name7-methyl-2-prop-1-ynyl-[1]benzothiolo[5,4-e][1]benzothiole
PubChem CID146751468
Molecular FormulaC18H12S2
Molecular Weight292.43 g/mol
Exact Mass292.04
IUPAC Name7-methyl-2-prop-1-ynyl-[1]benzothiolo[5,4-e][1]benzothiole
SMILESCC#Cc1cc2c(ccc3c4cc(C)sc4ccc23)s1
InChIInChI=1S/C18H12S2/c1-3-4-12-10-16-14-5-7-17-15(9-11(2)19-17)13(14)6-8-18(16)20-12/h5-10H,1-2H3
InChIKeyRNJUSMWEJXYISU-UHFFFAOYSA-N
XLogP5.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.43
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)ethynyl]furan
CID 144919475
7-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411635
7-methyl-2-[5-(7-methylthieno[3,2-e][1]benzothiol-2-yl)thiophen-2-yl]thieno[3,2-e][1]benzothiole
CID 143769844
2,4,5-trimethyl-1-benzothiophene
CID 54060383
5-prop-1-ynylthieno[3,2-b]thiophene
CID 135040771
2-methylbenzo[e][1]benzothiole
CID 13101461
7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole
CID 143769806
7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
CID 144714716
5-fluoro-2-methyl-1-benzothiophen-4-ol
CID 131057323
6-chloro-2-methylthiochromen-4-one
CID 2810162
7-ethynyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
CID 89116989
trimethyl-(2-trimethylstannyl-[1]benzothiolo[5,4-e][1]benzothiol-7-yl)stannane
CID 142287598

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-prop-1-ynyl-[1]benzothiolo[5,4-e][1]benzothiole?
The IUPAC name of 7-methyl-2-prop-1-ynyl-[1]benzothiolo[5,4-e][1]benzothiole (CID 146751468) is 7-methyl-2-prop-1-ynyl-[1]benzothiolo[5,4-e][1]benzothiole.
What is the SMILES notation for 7-methyl-2-prop-1-ynyl-[1]benzothiolo[5,4-e][1]benzothiole?
The canonical SMILES for 7-methyl-2-prop-1-ynyl-[1]benzothiolo[5,4-e][1]benzothiole is CC#Cc1cc2c(ccc3c4cc(C)sc4ccc23)s1.
What is the InChIKey of 7-methyl-2-prop-1-ynyl-[1]benzothiolo[5,4-e][1]benzothiole?
The InChIKey is RNJUSMWEJXYISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12S2/c1-3-4-12-10-16-14-5-7-17-15(9-11(2)19-17)13(14)6-8-18(16)20-12/h5-10H,1-2H3.
What are the key properties of 7-methyl-2-prop-1-ynyl-[1]benzothiolo[5,4-e][1]benzothiole?
7-methyl-2-prop-1-ynyl-[1]benzothiolo[5,4-e][1]benzothiole has a molecular weight of 292.43 g/mol, XLogP of 5.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-prop-1-ynyl-[1]benzothiolo[5,4-e][1]benzothiole is sourced from PubChem (CID 146751468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).