3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol

C16H24S2 — CID 147295645

IUPAC3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol
SMILESC=C(S)C(=C)c1ccc(CC(CC)CCCC)s1
InChIInChI=1S/C16H24S2/c1-5-7-8-14(6-2)11-15-9-10-16(18-15)12(3)13(4)17/h9-10,14,17H,3-8,11H2,1-2H3
InChIKeyCVBMGDJXNBHDON-UHFFFAOYSA-N
MW280.50 g/mol
LogP5.96
Rot. Bonds8

About 3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol

3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol (PubChem CID 147295645) has the molecular formula C16H24S2 and a molecular weight of 280.50 g/mol. Its IUPAC name is 3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol.

Molecular Properties

Compound Name3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol
PubChem CID147295645
Molecular FormulaC16H24S2
Molecular Weight280.50 g/mol
Exact Mass280.13
IUPAC Name3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol
SMILESC=C(S)C(=C)c1ccc(CC(CC)CCCC)s1
InChIInChI=1S/C16H24S2/c1-5-7-8-14(6-2)11-15-9-10-16(18-15)12(3)13(4)17/h9-10,14,17H,3-8,11H2,1-2H3
InChIKeyCVBMGDJXNBHDON-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.50
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z,5E)-3-[5-(2-ethylhexyl)thiophen-2-yl]-4-methylidene-6-trimethylstannylhepta-2,5-diene-2-thiol
CID 144587958
3-(2-ethylhexyl)-5-(3-fluorobuta-1,3-dien-2-yl)-2-(2,3,3-trimethylbutan-2-yl)thiophene
CID 147418388
4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-dimethyl-4,8-dihydrothieno[2,3-f][1]benzothiole
CID 166497999
4-(2-ethylhexyl)benzene-1,2,3-triol
CID 58275156
(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine
CID 157191931
5-bromo-2-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]pyridine-3,4-diimine
CID 146288719
1-(2-ethylhexyl)-2-methylbenzene
CID 54294773
tributyl-[5-(2-butyloctyl)thiophen-2-yl]stannane
CID 140776373
2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene
CID 24746555
2-(2-ethylhexyl)tellurophene
CID 175050846
2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 155668259
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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol?
The IUPAC name of 3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol (CID 147295645) is 3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol.
What is the SMILES notation for 3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol?
The canonical SMILES for 3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol is C=C(S)C(=C)c1ccc(CC(CC)CCCC)s1.
What is the InChIKey of 3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol?
The InChIKey is CVBMGDJXNBHDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24S2/c1-5-7-8-14(6-2)11-15-9-10-16(18-15)12(3)13(4)17/h9-10,14,17H,3-8,11H2,1-2H3.
What are the key properties of 3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol?
3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol has a molecular weight of 280.50 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol is sourced from PubChem (CID 147295645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).