4-methyl-3-[(E)-5-methylhept-2-en-3-yl]benzenethiol

C15H22S — CID 156543267

IUPAC4-methyl-3-[(E)-5-methylhept-2-en-3-yl]benzenethiol
SMILESC/C=C(\CC(C)CC)c1cc(S)ccc1C
InChIInChI=1S/C15H22S/c1-5-11(3)9-13(6-2)15-10-14(16)8-7-12(15)4/h6-8,10-11,16H,5,9H2,1-4H3/b13-6+
InChIKeyLPLGFEIGOCSOOJ-AWNIVKPZSA-N
MW234.41 g/mol
LogP5.12
Rot. Bonds4

About 4-methyl-3-[(E)-5-methylhept-2-en-3-yl]benzenethiol

4-methyl-3-[(E)-5-methylhept-2-en-3-yl]benzenethiol (PubChem CID 156543267) has the molecular formula C15H22S and a molecular weight of 234.41 g/mol. Its IUPAC name is 4-methyl-3-[(E)-5-methylhept-2-en-3-yl]benzenethiol.

Molecular Properties

Compound Name4-methyl-3-[(E)-5-methylhept-2-en-3-yl]benzenethiol
PubChem CID156543267
Molecular FormulaC15H22S
Molecular Weight234.41 g/mol
Exact Mass234.14
IUPAC Name4-methyl-3-[(E)-5-methylhept-2-en-3-yl]benzenethiol
SMILESC/C=C(\CC(C)CC)c1cc(S)ccc1C
InChIInChI=1S/C15H22S/c1-5-11(3)9-13(6-2)15-10-14(16)8-7-12(15)4/h6-8,10-11,16H,5,9H2,1-4H3/b13-6+
InChIKeyLPLGFEIGOCSOOJ-AWNIVKPZSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.41
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(E)-5-methylhept-2-en-3-yl]benzenethiol?
The IUPAC name of 4-methyl-3-[(E)-5-methylhept-2-en-3-yl]benzenethiol (CID 156543267) is 4-methyl-3-[(E)-5-methylhept-2-en-3-yl]benzenethiol.
What is the SMILES notation for 4-methyl-3-[(E)-5-methylhept-2-en-3-yl]benzenethiol?
The canonical SMILES for 4-methyl-3-[(E)-5-methylhept-2-en-3-yl]benzenethiol is C/C=C(\CC(C)CC)c1cc(S)ccc1C.
What is the InChIKey of 4-methyl-3-[(E)-5-methylhept-2-en-3-yl]benzenethiol?
The InChIKey is LPLGFEIGOCSOOJ-AWNIVKPZSA-N. The full InChI is InChI=1S/C15H22S/c1-5-11(3)9-13(6-2)15-10-14(16)8-7-12(15)4/h6-8,10-11,16H,5,9H2,1-4H3/b13-6+.
What are the key properties of 4-methyl-3-[(E)-5-methylhept-2-en-3-yl]benzenethiol?
4-methyl-3-[(E)-5-methylhept-2-en-3-yl]benzenethiol has a molecular weight of 234.41 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(E)-5-methylhept-2-en-3-yl]benzenethiol is sourced from PubChem (CID 156543267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).