3-[(2E)-5-methylhexa-2,4-dien-2-yl]benzenethiol

C13H16S — CID 170288116

IUPAC3-[(2E)-5-methylhexa-2,4-dien-2-yl]benzenethiol
SMILESCC(C)=C/C=C(\C)c1cccc(S)c1
InChIInChI=1S/C13H16S/c1-10(2)7-8-11(3)12-5-4-6-13(14)9-12/h4-9,14H,1-3H3/b11-8+
InChIKeyDWZRGSQWYCBNGN-DHZHZOJOSA-N
MW204.34 g/mol
LogP4.34
Rot. Bonds2

About 3-[(2E)-5-methylhexa-2,4-dien-2-yl]benzenethiol

3-[(2E)-5-methylhexa-2,4-dien-2-yl]benzenethiol (PubChem CID 170288116) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is 3-[(2E)-5-methylhexa-2,4-dien-2-yl]benzenethiol.

Molecular Properties

Compound Name3-[(2E)-5-methylhexa-2,4-dien-2-yl]benzenethiol
PubChem CID170288116
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name3-[(2E)-5-methylhexa-2,4-dien-2-yl]benzenethiol
SMILESCC(C)=C/C=C(\C)c1cccc(S)c1
InChIInChI=1S/C13H16S/c1-10(2)7-8-11(3)12-5-4-6-13(14)9-12/h4-9,14H,1-3H3/b11-8+
InChIKeyDWZRGSQWYCBNGN-DHZHZOJOSA-N
XLogP4.34
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 ≤ 54.34
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

1-methyl-3-[(2E)-5-methylhexa-2,4-dien-2-yl]benzene
CID 174069312
methoxymethane;3-sulfanylbenzoic acid
CID 21139471
N,N-dimethyl-3-oxo-3-(3-sulfanylphenyl)propanamide
CID 91398568
1-bromo-3-[(2E,4Z)-hexa-2,4-dien-2-yl]benzene
CID 137396566
1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylbenzene
CID 144614212
N-methyl-N-prop-2-enyl-3-sulfanylbenzamide
CID 107033477
(E)-1-phenyl-3-(3-sulfanylphenyl)prop-2-en-1-one
CID 101356551
2-[3-[(2E,4Z)-6-methylhepta-2,4,6-trien-2-yl]phenyl]propan-2-ylphosphane
CID 137401537
1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene
CID 137396567
N-(3,5-dimethylphenyl)-3-sulfanylbenzamide
CID 107021223
3-[(3E,5Z,7E)-3-methylnona-1,3,5,7-tetraen-4-yl]benzenethiol
CID 130349651
3-sulfanylbenzenecarboximidamide
CID 69159686

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-5-methylhexa-2,4-dien-2-yl]benzenethiol?
The IUPAC name of 3-[(2E)-5-methylhexa-2,4-dien-2-yl]benzenethiol (CID 170288116) is 3-[(2E)-5-methylhexa-2,4-dien-2-yl]benzenethiol.
What is the SMILES notation for 3-[(2E)-5-methylhexa-2,4-dien-2-yl]benzenethiol?
The canonical SMILES for 3-[(2E)-5-methylhexa-2,4-dien-2-yl]benzenethiol is CC(C)=C/C=C(\C)c1cccc(S)c1.
What is the InChIKey of 3-[(2E)-5-methylhexa-2,4-dien-2-yl]benzenethiol?
The InChIKey is DWZRGSQWYCBNGN-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H16S/c1-10(2)7-8-11(3)12-5-4-6-13(14)9-12/h4-9,14H,1-3H3/b11-8+.
What are the key properties of 3-[(2E)-5-methylhexa-2,4-dien-2-yl]benzenethiol?
3-[(2E)-5-methylhexa-2,4-dien-2-yl]benzenethiol has a molecular weight of 204.34 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-5-methylhexa-2,4-dien-2-yl]benzenethiol is sourced from PubChem (CID 170288116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).