(1Z)-1-(5-methylthiophen-2-yl)buta-1,3-diene-1-thiol

C9H10S2 — CID 142100877

IUPAC(1Z)-1-(5-methylthiophen-2-yl)buta-1,3-diene-1-thiol
SMILESC=C/C=C(\S)c1ccc(C)s1
InChIInChI=1S/C9H10S2/c1-3-4-8(10)9-6-5-7(2)11-9/h3-6,10H,1H2,2H3/b8-4-
InChIKeyUYYBGLWHMUGOHU-YWEYNIOJSA-N
MW182.31 g/mol
LogP3.51
Rot. Bonds2

About (1Z)-1-(5-methylthiophen-2-yl)buta-1,3-diene-1-thiol

(1Z)-1-(5-methylthiophen-2-yl)buta-1,3-diene-1-thiol (PubChem CID 142100877) has the molecular formula C9H10S2 and a molecular weight of 182.31 g/mol. Its IUPAC name is (1Z)-1-(5-methylthiophen-2-yl)buta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1Z)-1-(5-methylthiophen-2-yl)buta-1,3-diene-1-thiol
PubChem CID142100877
Molecular FormulaC9H10S2
Molecular Weight182.31 g/mol
Exact Mass182.02
IUPAC Name(1Z)-1-(5-methylthiophen-2-yl)buta-1,3-diene-1-thiol
SMILESC=C/C=C(\S)c1ccc(C)s1
InChIInChI=1S/C9H10S2/c1-3-4-8(10)9-6-5-7(2)11-9/h3-6,10H,1H2,2H3/b8-4-
InChIKeyUYYBGLWHMUGOHU-YWEYNIOJSA-N
XLogP3.51
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.51
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'}

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Related Compounds

2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-methylthiophene
CID 142216426
ethane;2-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylthiophene
CID 164530728
2-[(E)-1,2-difluoroethenyl]-5-methylthiophene
CID 15970252
2-(5-methylthiophen-2-yl)ethene-1,1,2-tricarbonitrile
CID 142499561
2-[(E)-1,2-difluoro-2-(5-methylthiophen-2-yl)ethenyl]-5-methylthiophene
CID 10912143
ethane;ethene;2-[(2Z)-2-ethenylpenta-2,4-dienyl]-5-methylthiophene;methane
CID 142853630
5-methyl-N-prop-2-enylthiophene-2-carboxamide
CID 60636458
2-(1-cyclopropylethenyl)-5-methylthiophene
CID 174334500
(1Z)-1-phenylbuta-1,3-diene-1-thiol
CID 11193677
2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methylthiophene
CID 89097049
(E)-4-(5-methylthiophen-2-yl)pent-3-enoic acid
CID 83957677
N,5-dimethylthiophene-2-carbohydrazide
CID 90946987

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(5-methylthiophen-2-yl)buta-1,3-diene-1-thiol?
The IUPAC name of (1Z)-1-(5-methylthiophen-2-yl)buta-1,3-diene-1-thiol (CID 142100877) is (1Z)-1-(5-methylthiophen-2-yl)buta-1,3-diene-1-thiol.
What is the SMILES notation for (1Z)-1-(5-methylthiophen-2-yl)buta-1,3-diene-1-thiol?
The canonical SMILES for (1Z)-1-(5-methylthiophen-2-yl)buta-1,3-diene-1-thiol is C=C/C=C(\S)c1ccc(C)s1.
What is the InChIKey of (1Z)-1-(5-methylthiophen-2-yl)buta-1,3-diene-1-thiol?
The InChIKey is UYYBGLWHMUGOHU-YWEYNIOJSA-N. The full InChI is InChI=1S/C9H10S2/c1-3-4-8(10)9-6-5-7(2)11-9/h3-6,10H,1H2,2H3/b8-4-.
What are the key properties of (1Z)-1-(5-methylthiophen-2-yl)buta-1,3-diene-1-thiol?
(1Z)-1-(5-methylthiophen-2-yl)buta-1,3-diene-1-thiol has a molecular weight of 182.31 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(5-methylthiophen-2-yl)buta-1,3-diene-1-thiol is sourced from PubChem (CID 142100877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).