ethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol

C26H40S3Sn — CID 144587984

IUPACethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol
SMILESCC.CCCCC(CC)Cc1ccc(-c2c(S)c(C)cc3sc([Sn](C)(C)C)cc23)s1
InChIInChI=1S/C21H25S3.C2H6.3CH3.Sn/c1-4-6-7-15(5-2)13-16-8-9-18(24-16)20-17-10-11-23-19(17)12-14(3)21(20)22;1-2;;;;/h8-10,12,15,22H,4-7,13H2,1-3H3;1-2H3;3*1H3;
InChIKeyVPAQFKMKJNMENU-UHFFFAOYSA-N
MW567.52 g/mol
LogP9.56
Rot. Bonds8

About ethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol

ethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol (PubChem CID 144587984) has the molecular formula C26H40S3Sn and a molecular weight of 567.52 g/mol. Its IUPAC name is ethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol.

Molecular Properties

Compound Nameethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol
PubChem CID144587984
Molecular FormulaC26H40S3Sn
Molecular Weight567.52 g/mol
Exact Mass568.13
IUPAC Nameethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol
SMILESCC.CCCCC(CC)Cc1ccc(-c2c(S)c(C)cc3sc([Sn](C)(C)C)cc23)s1
InChIInChI=1S/C21H25S3.C2H6.3CH3.Sn/c1-4-6-7-15(5-2)13-16-8-9-18(24-16)20-17-10-11-23-19(17)12-14(3)21(20)22;1-2;;;;/h8-10,12,15,22H,4-7,13H2,1-3H3;1-2H3;3*1H3;
InChIKeyVPAQFKMKJNMENU-UHFFFAOYSA-N
XLogP9.56
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 59.56
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

[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-7-yl]-trimethylstannane
CID 177402550
2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 155668259
2,6-bis[5-(2-ethylhexyl)thiophen-2-yl]-4,8-dithiophen-2-yl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;[5-[2,6-bis[5-(2-ethylhexyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-trimethylstannane
CID 158527006
3-ethyl-4-[1-[5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]ethyl]-1,2,5-thiadiazole
CID 166942033
CID 161442565
CID 161442565
6-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzothiadiazol-6-yl]phenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzothiadiazole
CID 163678515
4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 127255921
[4,8-bis(5-ethylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
CID 177425963
6-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzoxadiazol-6-yl]phenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzoxadiazole
CID 163726488
3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine
CID 102264975
[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane
CID 58568477
[4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
CID 131697925

Frequently Asked Questions

What is the IUPAC name of ethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol?
The IUPAC name of ethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol (CID 144587984) is ethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol.
What is the SMILES notation for ethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol?
The canonical SMILES for ethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol is CC.CCCCC(CC)Cc1ccc(-c2c(S)c(C)cc3sc([Sn](C)(C)C)cc23)s1.
What is the InChIKey of ethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol?
The InChIKey is VPAQFKMKJNMENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25S3.C2H6.3CH3.Sn/c1-4-6-7-15(5-2)13-16-8-9-18(24-16)20-17-10-11-23-19(17)12-14(3)21(20)22;1-2;;;;/h8-10,12,15,22H,4-7,13H2,1-3H3;1-2H3;3*1H3;.
What are the key properties of ethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol?
ethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol has a molecular weight of 567.52 g/mol, XLogP of 9.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol is sourced from PubChem (CID 144587984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).