(3E)-3-(2,3-dimethylphenyl)penta-1,3-diene-2-thiol

C13H16S — CID 143503279

IUPAC(3E)-3-(2,3-dimethylphenyl)penta-1,3-diene-2-thiol
SMILESC=C(S)/C(=C/C)c1cccc(C)c1C
InChIInChI=1S/C13H16S/c1-5-12(11(4)14)13-8-6-7-9(2)10(13)3/h5-8,14H,4H2,1-3H3/b12-5-
InChIKeyUGGGQKHYHJEUAO-XGICHPGQSA-N
MW204.34 g/mol
LogP4.15
Rot. Bonds2

About (3E)-3-(2,3-dimethylphenyl)penta-1,3-diene-2-thiol

(3E)-3-(2,3-dimethylphenyl)penta-1,3-diene-2-thiol (PubChem CID 143503279) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is (3E)-3-(2,3-dimethylphenyl)penta-1,3-diene-2-thiol.

Molecular Properties

Compound Name(3E)-3-(2,3-dimethylphenyl)penta-1,3-diene-2-thiol
PubChem CID143503279
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name(3E)-3-(2,3-dimethylphenyl)penta-1,3-diene-2-thiol
SMILESC=C(S)/C(=C/C)c1cccc(C)c1C
InChIInChI=1S/C13H16S/c1-5-12(11(4)14)13-8-6-7-9(2)10(13)3/h5-8,14H,4H2,1-3H3/b12-5-
InChIKeyUGGGQKHYHJEUAO-XGICHPGQSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3E)-3-(2,3-dimethylphenyl)penta-1,3-dien-2-yl]-2-methylaniline
CID 142080482
N-[1-(2,3-dimethylphenyl)ethenyl]prop-1-en-2-amine
CID 143797983
1-(2,3-dimethylphenyl)but-2-en-1-one
CID 54274552
4-[(Z)-1-(2,3-dimethylphenyl)prop-1-enyl]-3H-pyrrole
CID 162261528
(E)-1-(2-methylphenyl)prop-1-ene-1-thiol
CID 142259115
ethane;1-methyl-2-[(3Z)-3-phenylpenta-1,3-dien-2-yl]benzene
CID 143592596
O-ethenyl 2,3-dimethylbenzenecarbothioate
CID 54517016
2,3-dimethylbenzoyl iodide
CID 87941796
1-(2,5-dimethyl-4-methylidenehexa-2,5-dien-3-yl)-2,3-dimethylbenzene;ethane;2-methylprop-1-ene
CID 155690336
1-(2,3-dimethylphenyl)-2-methylprop-2-en-1-imine;ethane
CID 142080417
(E)-3-(2,3-dimethylphenyl)but-2-enal
CID 71623071
2,3-dimethylbenzamide;ethane
CID 143389789

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2,3-dimethylphenyl)penta-1,3-diene-2-thiol?
The IUPAC name of (3E)-3-(2,3-dimethylphenyl)penta-1,3-diene-2-thiol (CID 143503279) is (3E)-3-(2,3-dimethylphenyl)penta-1,3-diene-2-thiol.
What is the SMILES notation for (3E)-3-(2,3-dimethylphenyl)penta-1,3-diene-2-thiol?
The canonical SMILES for (3E)-3-(2,3-dimethylphenyl)penta-1,3-diene-2-thiol is C=C(S)/C(=C/C)c1cccc(C)c1C.
What is the InChIKey of (3E)-3-(2,3-dimethylphenyl)penta-1,3-diene-2-thiol?
The InChIKey is UGGGQKHYHJEUAO-XGICHPGQSA-N. The full InChI is InChI=1S/C13H16S/c1-5-12(11(4)14)13-8-6-7-9(2)10(13)3/h5-8,14H,4H2,1-3H3/b12-5-.
What are the key properties of (3E)-3-(2,3-dimethylphenyl)penta-1,3-diene-2-thiol?
(3E)-3-(2,3-dimethylphenyl)penta-1,3-diene-2-thiol has a molecular weight of 204.34 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2,3-dimethylphenyl)penta-1,3-diene-2-thiol is sourced from PubChem (CID 143503279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).